(6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid

C26H29FO6S — CID 11260328

IUPAC(6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
SMILESC[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)S
InChIInChI=1S/C26H29FO6S/c1-13-9-16-15-11-18(27)17-10-14(28)6-7-24(17,2)21(15)19(29)12-25(16,3)26(13,23(31)34)33-22(30)20-5-4-8-32-20/h4-8,10,13,15-16,18-19,21,29H,9,11-12H2,1-3H3,(H,31,34)/t13-,15+,16+,18+,19+,21-,24+,25+,26+/m1/s1
InChIKeyGHMQZVFAFPINOT-VEEKYDFLSA-N
MW488.58 g/mol
LogP4.10
Rot. Bonds3

About (6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid

(6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid (PubChem CID 11260328) has the molecular formula C26H29FO6S and a molecular weight of 488.58 g/mol. Its IUPAC name is (6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid.

Molecular Properties

Compound Name(6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
PubChem CID11260328
Molecular FormulaC26H29FO6S
Molecular Weight488.58 g/mol
Exact Mass488.17
IUPAC Name(6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
SMILESC[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)S
InChIInChI=1S/C26H29FO6S/c1-13-9-16-15-11-18(27)17-10-14(28)6-7-24(17,2)21(15)19(29)12-25(16,3)26(13,23(31)34)33-22(30)20-5-4-8-32-20/h4-8,10,13,15-16,18-19,21,29H,9,11-12H2,1-3H3,(H,31,34)/t13-,15+,16+,18+,19+,21-,24+,25+,26+/m1/s1
InChIKeyGHMQZVFAFPINOT-VEEKYDFLSA-N
XLogP4.10
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.10
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 (6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid with MolForge

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Related Compounds

(10S,13S)-6,9-difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 90766406
(6S,8S,10R,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 10205441
(6S,10R,11S,13S,16R,17S)-6-fluoro-17-formyl-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 142109501
[(6S,8S,9S,10R,13S,14S,16S,17R)-17-(2-acetyloxyacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 22821917
(6S,8S,9S,10R,11S,13S,14S,16S,17R)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 22815638
[(6S,8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88727534
(1R,2S,5R)-3-[(4S,8aS)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-(furan-2-carbonyloxy)-2,5-dimethylcyclopentane-1-carbothioic S-acid
CID 163427501
[(6S,8S,9S,10R,13S,14S,16S,17R)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 22821919
(6S,8S,9S,10R,11S,13S,14S,16R,17R)-17-acetyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22793232
[(6S,9R,10S,11S,13S,17R)-6,9-difluoro-17-(furan-2-carbonylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 89311472
[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-17-(fluoromethoxysulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 24771997
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethoxysulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 169447078

Frequently Asked Questions

What is the IUPAC name of (6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid?
The IUPAC name of (6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid (CID 11260328) is (6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid.
What is the SMILES notation for (6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid?
The canonical SMILES for (6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid is C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)S.
What is the InChIKey of (6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid?
The InChIKey is GHMQZVFAFPINOT-VEEKYDFLSA-N. The full InChI is InChI=1S/C26H29FO6S/c1-13-9-16-15-11-18(27)17-10-14(28)6-7-24(17,2)21(15)19(29)12-25(16,3)26(13,23(31)34)33-22(30)20-5-4-8-32-20/h4-8,10,13,15-16,18-19,21,29H,9,11-12H2,1-3H3,(H,31,34)/t13-,15+,16+,18+,19+,21-,24+,25+,26+/m1/s1.
What are the key properties of (6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid?
(6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid has a molecular weight of 488.58 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid is sourced from PubChem (CID 11260328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).