(8S,9S,10R,11S,13R,14S,16R,17S)-13-(furan-2-carbonyloxymethyl)-11-hydroxy-10,16-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid

C26H30O6S — CID 140681037

IUPAC(8S,9S,10R,11S,13R,14S,16R,17S)-13-(furan-2-carbonyloxymethyl)-11-hydroxy-10,16-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(COC(=O)c2ccco2)[C@H]1C(=O)S
InChIInChI=1S/C26H30O6S/c1-14-10-18-17-6-5-15-11-16(27)7-8-25(15,2)22(17)19(28)12-26(18,21(14)24(30)33)13-32-23(29)20-4-3-9-31-20/h3-4,7-9,11,14,17-19,21-22,28H,5-6,10,12-13H2,1-2H3,(H,30,33)/t14-,17+,18+,19+,21-,22-,25+,26-/m1/s1
InChIKeyIBNKTCMLCGEHMR-XGIUUMOFSA-N
MW470.59 g/mol
LogP4.01
Rot. Bonds4

About (8S,9S,10R,11S,13R,14S,16R,17S)-13-(furan-2-carbonyloxymethyl)-11-hydroxy-10,16-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid

(8S,9S,10R,11S,13R,14S,16R,17S)-13-(furan-2-carbonyloxymethyl)-11-hydroxy-10,16-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (PubChem CID 140681037) has the molecular formula C26H30O6S and a molecular weight of 470.59 g/mol. Its IUPAC name is (8S,9S,10R,11S,13R,14S,16R,17S)-13-(furan-2-carbonyloxymethyl)-11-hydroxy-10,16-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid.

Molecular Properties

Compound Name(8S,9S,10R,11S,13R,14S,16R,17S)-13-(furan-2-carbonyloxymethyl)-11-hydroxy-10,16-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
PubChem CID140681037
Molecular FormulaC26H30O6S
Molecular Weight470.59 g/mol
Exact Mass470.18
IUPAC Name(8S,9S,10R,11S,13R,14S,16R,17S)-13-(furan-2-carbonyloxymethyl)-11-hydroxy-10,16-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(COC(=O)c2ccco2)[C@H]1C(=O)S
InChIInChI=1S/C26H30O6S/c1-14-10-18-17-6-5-15-11-16(27)7-8-25(15,2)22(17)19(28)12-26(18,21(14)24(30)33)13-32-23(29)20-4-3-9-31-20/h3-4,7-9,11,14,17-19,21-22,28H,5-6,10,12-13H2,1-2H3,(H,30,33)/t14-,17+,18+,19+,21-,22-,25+,26-/m1/s1
InChIKeyIBNKTCMLCGEHMR-XGIUUMOFSA-N
XLogP4.01
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (8S,9S,10R,11S,13R,14S,16R,17S)-13-(furan-2-carbonyloxymethyl)-11-hydroxy-10,16-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid with MolForge

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Related Compounds

[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 70508633
[2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylazanium
CID 153355368
(16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 139457738
[2-[(8S,16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] formate
CID 139378511
[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] furan-2-carboxylate
CID 141255311
[(11S,16R,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 58362904
(8S,9S,10R,11R,13S,14S,16S,17S)-17-(2-chloro-2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154341600
[(11S,16R,17R)-17-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 70991164
(8S,9R,10S,13S,14S)-9-fluoro-16-(furan-2-carbonyloxymethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 90983886
(4S,8R,9S,11S,13R)-6-(furan-2-carbonyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 118913591
11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 142109511
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 57392164

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11S,13R,14S,16R,17S)-13-(furan-2-carbonyloxymethyl)-11-hydroxy-10,16-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?
The IUPAC name of (8S,9S,10R,11S,13R,14S,16R,17S)-13-(furan-2-carbonyloxymethyl)-11-hydroxy-10,16-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (CID 140681037) is (8S,9S,10R,11S,13R,14S,16R,17S)-13-(furan-2-carbonyloxymethyl)-11-hydroxy-10,16-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid.
What is the SMILES notation for (8S,9S,10R,11S,13R,14S,16R,17S)-13-(furan-2-carbonyloxymethyl)-11-hydroxy-10,16-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?
The canonical SMILES for (8S,9S,10R,11S,13R,14S,16R,17S)-13-(furan-2-carbonyloxymethyl)-11-hydroxy-10,16-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(COC(=O)c2ccco2)[C@H]1C(=O)S.
What is the InChIKey of (8S,9S,10R,11S,13R,14S,16R,17S)-13-(furan-2-carbonyloxymethyl)-11-hydroxy-10,16-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?
The InChIKey is IBNKTCMLCGEHMR-XGIUUMOFSA-N. The full InChI is InChI=1S/C26H30O6S/c1-14-10-18-17-6-5-15-11-16(27)7-8-25(15,2)22(17)19(28)12-26(18,21(14)24(30)33)13-32-23(29)20-4-3-9-31-20/h3-4,7-9,11,14,17-19,21-22,28H,5-6,10,12-13H2,1-2H3,(H,30,33)/t14-,17+,18+,19+,21-,22-,25+,26-/m1/s1.
What are the key properties of (8S,9S,10R,11S,13R,14S,16R,17S)-13-(furan-2-carbonyloxymethyl)-11-hydroxy-10,16-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?
(8S,9S,10R,11S,13R,14S,16R,17S)-13-(furan-2-carbonyloxymethyl)-11-hydroxy-10,16-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid has a molecular weight of 470.59 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11S,13R,14S,16R,17S)-13-(furan-2-carbonyloxymethyl)-11-hydroxy-10,16-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is sourced from PubChem (CID 140681037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).