ChemFOnt: Showing chemical card for 2-[(2S,11S,15S)-17-hydroxy-2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid (CFc000162902)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:53:21 UTC

Chemfont ID

CFc000162902

Molecule Identification

Common Name

2-[(2S,11S,15S)-17-hydroxy-2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid

Definition

2-[(2S,11S,15S)-17-hydroxy-2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 2-[(2S,11S,15S)-17-hydroxy-2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(2S,11S,15S)-17-Hydroxy-2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoate	Generator
2-[(2S,11S,15S)-17-Hydroxy-2,6,6,11,15-pentamethyl-5-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoate	Generator
2-[(2S,11S,15S)-17-Hydroxy-2,6,6,11,15-pentamethyl-5-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid	Generator
2-[(2S,11S,15S)-17-Hydroxy-2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoate	Generator
2-[(2S,11S,15S)-17-Hydroxy-2,6,6,11,15-pentamethyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoate	Generator
2-[(2S,11S,15S)-17-Hydroxy-2,6,6,11,15-pentamethyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid	Generator

Chemical Formula

C₃₀H₄₈O₇S

Average Molecular Weight

552.77

Monoisotopic Molecular Weight

552.31207506

IUPAC Name

2-[(2S,11S,15S)-17-hydroxy-2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid

Traditional Name

2-[(2S,11S,15S)-17-hydroxy-2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid

CAS Registry Number

Not Available

SMILES

[H]C(CCC=C(C)C)(C(O)=O)C1([H])CC[C@]2(C)C3=C(C([H])(O)C[C@@]12C)[C@@]1(C)CCC([H])(OS(O)(=O)=O)C(C)(C)C1([H])CC3

InChI Identifier

InChI=1S/C30H48O7S/c1-18(2)9-8-10-19(26(32)33)20-13-16-29(6)21-11-12-23-27(3,4)24(37-38(34,35)36)14-15-28(23,5)25(21)22(31)17-30(20,29)7/h9,19-20,22-24,31H,8,10-17H2,1-7H3,(H,32,33)(H,34,35,36)/t19?,20?,22?,23?,24?,28-,29+,30-/m0/s1

InChI Key

UDPHUGCGOOQCON-ZTGSCNQNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Sulfated steroid skeleton
Steroid acid
11-hydroxysteroid
Hydroxysteroid
Steroid
Medium-chain fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Sulfuric acid ester
Alkyl sulfate
Unsaturated fatty acid
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0044 g/L	ALOGPS
logP	2.01	ALOGPS
logP	4.03	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-0.57	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	147.74 m³·mol⁻¹	ChemAxon
Polarizability	62.26 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0182494

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,11S,15S)-17-hydroxy-2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid (CFc000162902)

MOL for CFc000162902 (2-[(2S,11S,15S)-17-hydroxy-2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid)

3D MOL for CFc000162902 (2-[(2S,11S,15S)-17-hydroxy-2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid)

3D SDF for CFc000162902 (2-[(2S,11S,15S)-17-hydroxy-2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid)

3D-SDF for CFc000162902 (2-[(2S,11S,15S)-17-hydroxy-2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid)

PDB for CFc000162902 (2-[(2S,11S,15S)-17-hydroxy-2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid)

3D PDB for CFc000162902 (2-[(2S,11S,15S)-17-hydroxy-2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid)

SMILES for CFc000162902 (2-[(2S,11S,15S)-17-hydroxy-2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid)

INCHI for CFc000162902 (2-[(2S,11S,15S)-17-hydroxy-2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid)

Structure for CFc000162902 (2-[(2S,11S,15S)-17-hydroxy-2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid)

3D Structure for CFc000162902 (2-[(2S,11S,15S)-17-hydroxy-2,6,6,11,15-pentamethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid)