ChemFOnt: Showing chemical card for [(1S,2R,10R,11S,15S)-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanesulfonic acid (CFc000140271)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:16:15 UTC

Chemfont ID

CFc000140271

Molecule Identification

Common Name

[(1S,2R,10R,11S,15S)-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanesulfonic acid

Definition

2681-63-2, also known as a-triols, 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 2681-63-2.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
a-Triols	MeSH
Androst-5-ene-3,16,17-triol-3-sulfate, (3beta,16beta,17alpha)-isomer	MeSH
Androst-5-ene-3,16,17-triol-3-sulfate, (3beta,16alpha,17beta)-isomer	MeSH
Androst-5-ene-3,16,17-triol-3-sulfate	MeSH

Chemical Formula

C₁₉H₃₀O₆S

Average Molecular Weight

386.5

Monoisotopic Molecular Weight

386.17630986

IUPAC Name

[(1S,2R,10R,11S,15S)-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid

Traditional Name

[(1S,2R,10R,11S,15S)-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]C1(O)C[C@@]2([H])[C@]3([H])CC=C4CC([H])(CC[C@]4(C)[C@@]3([H])CC[C@]2(C)C1([H])O)OS(O)(=O)=O

InChI Identifier

InChI=1S/C19H30O6S/c1-18-7-5-12(25-26(22,23)24)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)21/h3,12-17,20-21H,4-10H2,1-2H3,(H,22,23,24)/t12?,13-,14+,15+,16?,17?,18+,19+/m1/s1

InChI Key

NEEPVBBBPFLSII-DPKZMNKYSA-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
Androstane-skeleton
Hydroxysteroid
16-hydroxysteroid
17-hydroxysteroid
Delta-5-steroid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Alkyl sulfate
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
1,2-diol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
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	0.23 g/L	ALOGPS
logP	-0.14	ALOGPS
logP	0.44	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	96.83 m³·mol⁻¹	ChemAxon
Polarizability	41.62 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

HMDB0159863

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

133127

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

151037

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [(1S,2R,10R,11S,15S)-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanesulfonic acid (CFc000140271)

MOL for CFc000140271 ([(1S,2R,10R,11S,15S)-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanesulfonic acid)

3D MOL for CFc000140271 ([(1S,2R,10R,11S,15S)-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanesulfonic acid)

3D SDF for CFc000140271 ([(1S,2R,10R,11S,15S)-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanesulfonic acid)

3D-SDF for CFc000140271 ([(1S,2R,10R,11S,15S)-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanesulfonic acid)

PDB for CFc000140271 ([(1S,2R,10R,11S,15S)-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanesulfonic acid)

3D PDB for CFc000140271 ([(1S,2R,10R,11S,15S)-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanesulfonic acid)

SMILES for CFc000140271 ([(1S,2R,10R,11S,15S)-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanesulfonic acid)

INCHI for CFc000140271 ([(1S,2R,10R,11S,15S)-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanesulfonic acid)

Structure for CFc000140271 ([(1S,2R,10R,11S,15S)-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanesulfonic acid)

3D Structure for CFc000140271 ([(1S,2R,10R,11S,15S)-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanesulfonic acid)