ChemFOnt: Showing chemical card for 2-[(2S)-6-(4-{3-[10-(4-chloro-3-methoxycyclohexyl)-6-hydroxy-7,9-dimethyl-4-oxo-8-(piperidine-2-carbonyloxy)dec-9-en-3-yl]-2-methyloxiran-2-yl}-1-methoxy-3-methylbutyl)-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetic acid (CFc000123598)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:49:23 UTC

Chemfont ID

CFc000123598

Molecule Identification

Common Name

2-[(2S)-6-(4-{3-[10-(4-chloro-3-methoxycyclohexyl)-6-hydroxy-7,9-dimethyl-4-oxo-8-(piperidine-2-carbonyloxy)dec-9-en-3-yl]-2-methyloxiran-2-yl}-1-methoxy-3-methylbutyl)-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetic acid

Definition

2-[(2s)-6-(4-{3-[10-(4-chloro-3-methoxycyclohexyl)-6-hydroxy-7,9-dimethyl-4-oxo-8-(piperidine-2-carbonyloxy)dec-9-en-3-yl]-2-methyloxiran-2-yl}-1-methoxy-3-methylbutyl)-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-[(2r,6r)-6-[14-(4-chloro-3-methoxycyclohexyl)-7-ethyl-10-hydroxy-1-methoxy-3,5,11,13-tetramethyl-8-oxo-12-[(2r)-piperidine-2-carbonyloxy]tetradeca-5,13-dien-1-yl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetic acid. It is generated by cyp3a4 enzyme via an alkene-epoxidation-pattern1 reaction. This alkene-epoxidation-pattern1 occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(2S)-6-(4-{3-[10-(4-chloro-3-methoxycyclohexyl)-6-hydroxy-7,9-dimethyl-4-oxo-8-(piperidine-2-carbonyloxy)dec-9-en-3-yl]-2-methyloxiran-2-yl}-1-methoxy-3-methylbutyl)-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetate	Generator

Chemical Formula

C₄₃H₇₀ClNO₁₃

Average Molecular Weight

844.48

Monoisotopic Molecular Weight

843.453569

IUPAC Name

Traditional Name

[(2S)-6-(4-{3-[10-(4-chloro-3-methoxycyclohexyl)-6-hydroxy-7,9-dimethyl-4-oxo-8-(piperidine-2-carbonyloxy)dec-9-en-3-yl]-2-methyloxiran-2-yl}-1-methoxy-3-methylbutyl)-2-hydroxy-5-methoxy-3-methyloxan-2-yl](oxo)acetic acid

CAS Registry Number

Not Available

SMILES

[H]C(C)(CC([H])(OC)C1([H])O[C@](O)(C(=O)C(O)=O)C([H])(C)CC1([H])OC)CC1(C)OC1([H])C([H])(CC)C(=O)CC([H])(O)C([H])(C)C([H])(OC(=O)C1([H])CCCCN1)C(C)=CC1([H])CCC([H])(Cl)C([H])(C1)OC

InChI Identifier

InChI=1S/C43H70ClNO13/c1-10-28(39-42(6,58-39)22-23(2)17-34(54-8)37-35(55-9)19-25(4)43(52,57-37)38(48)40(49)50)32(47)21-31(46)26(5)36(56-41(51)30-13-11-12-16-45-30)24(3)18-27-14-15-29(44)33(20-27)53-7/h18,23,25-31,33-37,39,45-46,52H,10-17,19-22H2,1-9H3,(H,49,50)/t23?,25?,26?,27?,28?,29?,30?,31?,33?,34?,35?,36?,37?,39?,42?,43-/m0/s1

InChI Key

UHMQVONXIHVEKV-BVZJVOOMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Alpha-amino acid ester
C-glycosyl compound
Glycosyl compound
Alpha-amino acid or derivatives
Piperidinecarboxylic acid
Cyclohexyl halide
Dicarboxylic acid or derivatives
Beta-hydroxy ketone
Keto acid
Alpha-keto acid
Piperidine
Oxane
Alpha-hydroxy ketone
Amino acid
Carboxylic acid ester
Hemiacetal
Ketone
Amino acid or derivatives
Secondary alcohol
Secondary aliphatic amine
Oxacycle
Ether
Oxirane
Azacycle
Carboxylic acid
Dialkyl ether
Organoheterocyclic compound
Secondary amine
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Alcohol
Organohalogen compound
Amine
Organochloride
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Alkyl halide
Alkyl chloride
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0143189)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0025 g/L	ALOGPS
logP	4.07	ALOGPS
logP	3.77	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	2.82	ChemAxon
pKa (Strongest Basic)	6.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	199.68 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	215.71 m³·mol⁻¹	ChemAxon
Polarizability	91.4 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0143189

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[(2S)-6-(4-{3-[10-(4-chloro-3-methoxycyclohexyl)-6-hydroxy-7,9-dimethyl-4-oxo-8-(piperidine-2-carbonyloxy)dec-9-en-3-yl]-2-methyloxiran-2-yl}-1-methoxy-3-methylbutyl)-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetic acid (CFc000123598)

MOL for CFc000123598 (2-[(2S)-6-(4-{3-[10-(4-chloro-3-methoxycyclohexyl)-6-hydroxy-7,9-dimethyl-4-oxo-8-(piperidine-2-carbonyloxy)dec-9-en-3-yl]-2-methyloxiran-2-yl}-1-methoxy-3-methylbutyl)-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetic acid)

3D MOL for CFc000123598 (2-[(2S)-6-(4-{3-[10-(4-chloro-3-methoxycyclohexyl)-6-hydroxy-7,9-dimethyl-4-oxo-8-(piperidine-2-carbonyloxy)dec-9-en-3-yl]-2-methyloxiran-2-yl}-1-methoxy-3-methylbutyl)-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetic acid)

3D SDF for CFc000123598 (2-[(2S)-6-(4-{3-[10-(4-chloro-3-methoxycyclohexyl)-6-hydroxy-7,9-dimethyl-4-oxo-8-(piperidine-2-carbonyloxy)dec-9-en-3-yl]-2-methyloxiran-2-yl}-1-methoxy-3-methylbutyl)-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetic acid)

3D-SDF for CFc000123598 (2-[(2S)-6-(4-{3-[10-(4-chloro-3-methoxycyclohexyl)-6-hydroxy-7,9-dimethyl-4-oxo-8-(piperidine-2-carbonyloxy)dec-9-en-3-yl]-2-methyloxiran-2-yl}-1-methoxy-3-methylbutyl)-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetic acid)

PDB for CFc000123598 (2-[(2S)-6-(4-{3-[10-(4-chloro-3-methoxycyclohexyl)-6-hydroxy-7,9-dimethyl-4-oxo-8-(piperidine-2-carbonyloxy)dec-9-en-3-yl]-2-methyloxiran-2-yl}-1-methoxy-3-methylbutyl)-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetic acid)

3D PDB for CFc000123598 (2-[(2S)-6-(4-{3-[10-(4-chloro-3-methoxycyclohexyl)-6-hydroxy-7,9-dimethyl-4-oxo-8-(piperidine-2-carbonyloxy)dec-9-en-3-yl]-2-methyloxiran-2-yl}-1-methoxy-3-methylbutyl)-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetic acid)

SMILES for CFc000123598 (2-[(2S)-6-(4-{3-[10-(4-chloro-3-methoxycyclohexyl)-6-hydroxy-7,9-dimethyl-4-oxo-8-(piperidine-2-carbonyloxy)dec-9-en-3-yl]-2-methyloxiran-2-yl}-1-methoxy-3-methylbutyl)-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetic acid)

INCHI for CFc000123598 (2-[(2S)-6-(4-{3-[10-(4-chloro-3-methoxycyclohexyl)-6-hydroxy-7,9-dimethyl-4-oxo-8-(piperidine-2-carbonyloxy)dec-9-en-3-yl]-2-methyloxiran-2-yl}-1-methoxy-3-methylbutyl)-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetic acid)

Structure for CFc000123598 (2-[(2S)-6-(4-{3-[10-(4-chloro-3-methoxycyclohexyl)-6-hydroxy-7,9-dimethyl-4-oxo-8-(piperidine-2-carbonyloxy)dec-9-en-3-yl]-2-methyloxiran-2-yl}-1-methoxy-3-methylbutyl)-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetic acid)

3D Structure for CFc000123598 (2-[(2S)-6-(4-{3-[10-(4-chloro-3-methoxycyclohexyl)-6-hydroxy-7,9-dimethyl-4-oxo-8-(piperidine-2-carbonyloxy)dec-9-en-3-yl]-2-methyloxiran-2-yl}-1-methoxy-3-methylbutyl)-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetic acid)