(8S,9R,10R,13S,14S)-11-fluoro-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C27H35FO2S — CID 67873126

IUPAC(8S,9R,10R,13S,14S)-11-fluoro-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC1(O)CC[C@H]2[C@@H]3CCC4=C(CSc5ccccc5)C(=O)CC[C@]4(C)[C@@H]3C(F)C[C@@]21C
InChIInChI=1S/C27H35FO2S/c1-25-13-12-23(29)19(16-31-17-7-5-4-6-8-17)20(25)10-9-18-21-11-14-27(3,30)26(21,2)15-22(28)24(18)25/h4-8,18,21-22,24,30H,9-16H2,1-3H3/t18-,21-,22?,24-,25-,26-,27?/m0/s1
InChIKeyYWZRQIVXYDUNMJ-WSPRAALESA-N
MW442.64 g/mol
LogP6.38
Rot. Bonds3

About (8S,9R,10R,13S,14S)-11-fluoro-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,9R,10R,13S,14S)-11-fluoro-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 67873126) has the molecular formula C27H35FO2S and a molecular weight of 442.64 g/mol. Its IUPAC name is (8S,9R,10R,13S,14S)-11-fluoro-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10R,13S,14S)-11-fluoro-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID67873126
Molecular FormulaC27H35FO2S
Molecular Weight442.64 g/mol
Exact Mass442.23
IUPAC Name(8S,9R,10R,13S,14S)-11-fluoro-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC1(O)CC[C@H]2[C@@H]3CCC4=C(CSc5ccccc5)C(=O)CC[C@]4(C)[C@@H]3C(F)C[C@@]21C
InChIInChI=1S/C27H35FO2S/c1-25-13-12-23(29)19(16-31-17-7-5-4-6-8-17)20(25)10-9-18-21-11-14-27(3,30)26(21,2)15-22(28)24(18)25/h4-8,18,21-22,24,30H,9-16H2,1-3H3/t18-,21-,22?,24-,25-,26-,27?/m0/s1
InChIKeyYWZRQIVXYDUNMJ-WSPRAALESA-N
XLogP6.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8S,9R,10R,13S,14S)-11-fluoro-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14S)-11-fluoro-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10R,13S,14S)-11-fluoro-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 67873126) is (8S,9R,10R,13S,14S)-11-fluoro-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10R,13S,14S)-11-fluoro-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10R,13S,14S)-11-fluoro-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC1(O)CC[C@H]2[C@@H]3CCC4=C(CSc5ccccc5)C(=O)CC[C@]4(C)[C@@H]3C(F)C[C@@]21C.
What is the InChIKey of (8S,9R,10R,13S,14S)-11-fluoro-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is YWZRQIVXYDUNMJ-WSPRAALESA-N. The full InChI is InChI=1S/C27H35FO2S/c1-25-13-12-23(29)19(16-31-17-7-5-4-6-8-17)20(25)10-9-18-21-11-14-27(3,30)26(21,2)15-22(28)24(18)25/h4-8,18,21-22,24,30H,9-16H2,1-3H3/t18-,21-,22?,24-,25-,26-,27?/m0/s1.
What are the key properties of (8S,9R,10R,13S,14S)-11-fluoro-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,9R,10R,13S,14S)-11-fluoro-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 442.64 g/mol, XLogP of 6.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13S,14S)-11-fluoro-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67873126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).