(3R,5R,10S,13S,17R)-17-[(4-fluorophenyl)sulfanylmethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol

C26H37FO2S — CID 54203682

IUPAC(3R,5R,10S,13S,17R)-17-[(4-fluorophenyl)sulfanylmethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CCC3C(CC[C@@H]4C[C@H](O)CC[C@]34C)C1CC[C@]2(O)CSc1ccc(F)cc1
InChIInChI=1S/C26H37FO2S/c1-24-12-9-19(28)15-17(24)3-8-21-22(24)10-13-25(2)23(21)11-14-26(25,29)16-30-20-6-4-18(27)5-7-20/h4-7,17,19,21-23,28-29H,3,8-16H2,1-2H3/t17-,19-,21?,22?,23?,24+,25+,26+/m1/s1
InChIKeyPRAFFNIXWSWCQF-NRYYYDFNSA-N
MW432.65 g/mol
LogP6.05
Rot. Bonds3

About (3R,5R,10S,13S,17R)-17-[(4-fluorophenyl)sulfanylmethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol

(3R,5R,10S,13S,17R)-17-[(4-fluorophenyl)sulfanylmethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 54203682) has the molecular formula C26H37FO2S and a molecular weight of 432.65 g/mol. Its IUPAC name is (3R,5R,10S,13S,17R)-17-[(4-fluorophenyl)sulfanylmethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3R,5R,10S,13S,17R)-17-[(4-fluorophenyl)sulfanylmethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID54203682
Molecular FormulaC26H37FO2S
Molecular Weight432.65 g/mol
Exact Mass432.25
IUPAC Name(3R,5R,10S,13S,17R)-17-[(4-fluorophenyl)sulfanylmethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CCC3C(CC[C@@H]4C[C@H](O)CC[C@]34C)C1CC[C@]2(O)CSc1ccc(F)cc1
InChIInChI=1S/C26H37FO2S/c1-24-12-9-19(28)15-17(24)3-8-21-22(24)10-13-25(2)23(21)11-14-26(25,29)16-30-20-6-4-18(27)5-7-20/h4-7,17,19,21-23,28-29H,3,8-16H2,1-2H3/t17-,19-,21?,22?,23?,24+,25+,26+/m1/s1
InChIKeyPRAFFNIXWSWCQF-NRYYYDFNSA-N
XLogP6.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,5R,10S,13S,17R)-17-[(4-fluorophenyl)sulfanylmethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(1S,2S,5S,8S,9R)-4,4,8-trimethyl-2-(2-phenylsulfanylethoxy)tricyclo[6.3.1.01,5]dodecan-9-ol
CID 76315066
8,11a-Methano-11aH-cyclohepta[a]naphthalene-3,4,9-triol, tetradecahydro-4,11b-dimethyl-9-[[(phenylmethyl)thio]methyl]-, (3R,4S,4aR,6aS,8R,9R,11bS)-
CID 493762
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-3-(4-fluorophenyl)-1-hydroxy-1-methyl-propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129050437
2-(4-fluorophenyl)sulfanyl-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 21310316
(3R,5S,8S,9S,10S,13R,14S,17R)-17-[2-(4-fluorophenyl)sulfanylethyl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 23519598
(8S,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-17-phenylsulfanyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 56632255
(6S)-4-(benzenesulfonyl)-1,1,1-trifluoro-6-[(3S,9S,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(trifluoromethyl)heptane-2,5-diol
CID 57027897
(3R,6S)-4-(benzenesulfonyl)-1,1,1-trifluoro-6-[(3S,9S,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-(trifluoromethyl)heptane-2,5-diol
CID 57108108
(8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 57201854
(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(4-fluorophenyl)sulfanylmethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 67192405
(3R,5R,8R,9S,10S,13S,14S,17S)-17-[(4-fluorophenyl)sulfanylmethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 69245379
2-(4-fluorophenyl)sulfanyl-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 69905626

Frequently Asked Questions

What is the IUPAC name of (3R,5R,10S,13S,17R)-17-[(4-fluorophenyl)sulfanylmethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3R,5R,10S,13S,17R)-17-[(4-fluorophenyl)sulfanylmethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 54203682) is (3R,5R,10S,13S,17R)-17-[(4-fluorophenyl)sulfanylmethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3R,5R,10S,13S,17R)-17-[(4-fluorophenyl)sulfanylmethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3R,5R,10S,13S,17R)-17-[(4-fluorophenyl)sulfanylmethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CCC3C(CC[C@@H]4C[C@H](O)CC[C@]34C)C1CC[C@]2(O)CSc1ccc(F)cc1.
What is the InChIKey of (3R,5R,10S,13S,17R)-17-[(4-fluorophenyl)sulfanylmethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is PRAFFNIXWSWCQF-NRYYYDFNSA-N. The full InChI is InChI=1S/C26H37FO2S/c1-24-12-9-19(28)15-17(24)3-8-21-22(24)10-13-25(2)23(21)11-14-26(25,29)16-30-20-6-4-18(27)5-7-20/h4-7,17,19,21-23,28-29H,3,8-16H2,1-2H3/t17-,19-,21?,22?,23?,24+,25+,26+/m1/s1.
What are the key properties of (3R,5R,10S,13S,17R)-17-[(4-fluorophenyl)sulfanylmethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
(3R,5R,10S,13S,17R)-17-[(4-fluorophenyl)sulfanylmethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 432.65 g/mol, XLogP of 6.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,10S,13S,17R)-17-[(4-fluorophenyl)sulfanylmethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 54203682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).