(8S,9S,10R,11S,13S,14S,17S)-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 67873123

IUPAC(8S,9S,10R,11S,13S,14S,17S)-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
SMILESC[C@]12CCC(=O)C(CSc3ccccc3)=C1CC[C@@H]1[C@@H]2[C@@H](F)C[C@@]2(C)[C@H]1CC[C@]2(C)O
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-LNFLIWMISA-N
MW442.64 g/mol
LogP6.38
Rot. Bonds3

About (8S,9S,10R,11S,13S,14S,17S)-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,9S,10R,11S,13S,14S,17S)-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 67873123) has the molecular formula C27H35FO2S and a molecular weight of 442.64 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S,17S)-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,9S,10R,11S,13S,14S,17S)-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 CID67873123
Molecular FormulaC27H35FO2S
Molecular Weight442.64 g/mol
Exact Mass442.23
IUPAC Name(8S,9S,10R,11S,13S,14S,17S)-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
SMILESC[C@]12CCC(=O)C(CSc3ccccc3)=C1CC[C@@H]1[C@@H]2[C@@H](F)C[C@@]2(C)[C@H]1CC[C@]2(C)O
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-LNFLIWMISA-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,9S,10R,11S,13S,14S,17S)-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,9S,10R,11S,13S,14S,17S)-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,9S,10R,11S,13S,14S,17S)-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 67873123) is (8S,9S,10R,11S,13S,14S,17S)-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,9S,10R,11S,13S,14S,17S)-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,9S,10R,11S,13S,14S,17S)-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 C[C@]12CCC(=O)C(CSc3ccccc3)=C1CC[C@@H]1[C@@H]2[C@@H](F)C[C@@]2(C)[C@H]1CC[C@]2(C)O.
What is the InChIKey of (8S,9S,10R,11S,13S,14S,17S)-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-LNFLIWMISA-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,9S,10R,11S,13S,14S,17S)-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,9S,10R,11S,13S,14S,17S)-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,9S,10R,11S,13S,14S,17S)-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 67873123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).