(8R,9S,10R,13S,14S)-7-[(4-fluorophenyl)sulfanylmethyl]-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C25H29FO2S — CID 151992432

IUPAC(8R,9S,10R,13S,14S)-7-[(4-fluorophenyl)sulfanylmethyl]-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@H]3[C@@H](C(CSc4ccc(F)cc4)C=C4C=C(O)C=C[C@@H]43)[C@@H]1CCC2O
InChIInChI=1S/C25H29FO2S/c1-25-11-10-21-20-7-4-18(27)13-15(20)12-16(24(21)22(25)8-9-23(25)28)14-29-19-5-2-17(26)3-6-19/h2-7,12-13,16,20-24,27-28H,8-11,14H2,1H3/t16?,20-,21+,22-,23?,24+,25-/m0/s1
InChIKeyUEYOWCFUUHVCRI-JFKUIQCWSA-N
MW412.57 g/mol
LogP5.91
Rot. Bonds3

About (8R,9S,10R,13S,14S)-7-[(4-fluorophenyl)sulfanylmethyl]-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(8R,9S,10R,13S,14S)-7-[(4-fluorophenyl)sulfanylmethyl]-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 151992432) has the molecular formula C25H29FO2S and a molecular weight of 412.57 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-7-[(4-fluorophenyl)sulfanylmethyl]-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-7-[(4-fluorophenyl)sulfanylmethyl]-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID151992432
Molecular FormulaC25H29FO2S
Molecular Weight412.57 g/mol
Exact Mass412.19
IUPAC Name(8R,9S,10R,13S,14S)-7-[(4-fluorophenyl)sulfanylmethyl]-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@H]3[C@@H](C(CSc4ccc(F)cc4)C=C4C=C(O)C=C[C@@H]43)[C@@H]1CCC2O
InChIInChI=1S/C25H29FO2S/c1-25-11-10-21-20-7-4-18(27)13-15(20)12-16(24(21)22(25)8-9-23(25)28)14-29-19-5-2-17(26)3-6-19/h2-7,12-13,16,20-24,27-28H,8-11,14H2,1H3/t16?,20-,21+,22-,23?,24+,25-/m0/s1
InChIKeyUEYOWCFUUHVCRI-JFKUIQCWSA-N
XLogP5.91
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8R,9S,10R,13S,14S)-7-[(4-fluorophenyl)sulfanylmethyl]-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 22600836
(7S,8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one
CID 91344983
(8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 68828514
(7R,8R,9S,13S,14S,17S)-13-methyl-7-(4-methylsulfanylphenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 67897740
(8R,9R,10R,13S,14S)-7,10,13-trimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 67055849
(8R,9S,13S,14S,17S)-13-methyl-1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 130324584
(3R,13S,17R)-13-methyl-3,4,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11659115
(8R,9S,13S,14S,17R)-13-methyl-1-methylidene-7,8,9,10,11,12,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 67689171
(5R,7S,8R,9S,10R,13S,14S,17S)-7,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-3,17-diol
CID 67055732
(5R,7R,8R,9S,10R,13S,14S,17S)-7,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708087
(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708413
(7S,8S,9S,10R,13S,14S,17S)-17-hydroxy-7-(4-methoxyphenyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 139756983

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-7-[(4-fluorophenyl)sulfanylmethyl]-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,10R,13S,14S)-7-[(4-fluorophenyl)sulfanylmethyl]-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 151992432) is (8R,9S,10R,13S,14S)-7-[(4-fluorophenyl)sulfanylmethyl]-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,10R,13S,14S)-7-[(4-fluorophenyl)sulfanylmethyl]-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,10R,13S,14S)-7-[(4-fluorophenyl)sulfanylmethyl]-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@H]3[C@@H](C(CSc4ccc(F)cc4)C=C4C=C(O)C=C[C@@H]43)[C@@H]1CCC2O.
What is the InChIKey of (8R,9S,10R,13S,14S)-7-[(4-fluorophenyl)sulfanylmethyl]-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is UEYOWCFUUHVCRI-JFKUIQCWSA-N. The full InChI is InChI=1S/C25H29FO2S/c1-25-11-10-21-20-7-4-18(27)13-15(20)12-16(24(21)22(25)8-9-23(25)28)14-29-19-5-2-17(26)3-6-19/h2-7,12-13,16,20-24,27-28H,8-11,14H2,1H3/t16?,20-,21+,22-,23?,24+,25-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-7-[(4-fluorophenyl)sulfanylmethyl]-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,10R,13S,14S)-7-[(4-fluorophenyl)sulfanylmethyl]-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 412.57 g/mol, XLogP of 5.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-7-[(4-fluorophenyl)sulfanylmethyl]-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 151992432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).