ChemFOnt: Showing chemical card for [(2R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanyl (CFc000138165)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:13:16 UTC

Chemfont ID

CFc000138165

Molecule Identification

Common Name

[(2R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanyl

Definition

[(2R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanyl belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Based on a literature review very few articles have been published on [(2R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanyl.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(2R,14R,15S)-14-Acetyl-14-hydroxy-2,15-dimethyl-9-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl]oxidanyl	Generator
[(2R,14R,15S)-14-Acetyl-14-hydroxy-2,15-dimethyl-9-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanyl	Generator

Chemical Formula

C₂₁H₃₁O₇S

Average Molecular Weight

427.53

Monoisotopic Molecular Weight

427.179049512

IUPAC Name

[(2R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanyl

Traditional Name

(2R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yloxidanyl

CAS Registry Number

Not Available

SMILES

[H]C12CC[C@](O)(C(C)=O)[C@@]1(C)CCC1([H])C2([H])C([H])(OS(O)(=O)=O)C=C2CC([O])CC[C@]12C

InChI Identifier

InChI=1S/C21H31O7S/c1-12(22)21(24)9-6-16-18-15(5-8-20(16,21)3)19(2)7-4-14(23)10-13(19)11-17(18)28-29(25,26)27/h11,14-18,24H,4-10H2,1-3H3,(H,25,26,27)/t14?,15?,16?,17?,18?,19-,20-,21-/m0/s1

InChI Key

ZGWUGCXQJRLVOC-UQOAMHMYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Sulfated steroids

Direct Parent

Sulfated steroids

Alternative Parents

Substituents

Sulfated steroid skeleton
20-oxosteroid
Pregnane-skeleton
Hydroxysteroid
Oxosteroid
17-hydroxysteroid
Delta-5-steroid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Alpha-hydroxy ketone
Tertiary alcohol
Cyclic alcohol
Organic sulfuric acid or derivatives
Ketone
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
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	0.26 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	2	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	117.14 m³·mol⁻¹	ChemAxon
Polarizability	44.33 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0157757

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 [(2R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanyl (CFc000138165)

MOL for CFc000138165 ([(2R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanyl)

3D MOL for CFc000138165 ([(2R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanyl)

3D SDF for CFc000138165 ([(2R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanyl)

3D-SDF for CFc000138165 ([(2R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanyl)

PDB for CFc000138165 ([(2R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanyl)

3D PDB for CFc000138165 ([(2R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanyl)

SMILES for CFc000138165 ([(2R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanyl)

INCHI for CFc000138165 ([(2R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanyl)

Structure for CFc000138165 ([(2R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanyl)

3D Structure for CFc000138165 ([(2R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanyl)