(10S,13S,14S,17S)-17-(3-fluorophenyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

C26H31FO — CID 174178210

IUPAC(10S,13S,14S,17S)-17-(3-fluorophenyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CCC1C2=CC[C@@]2(C)[C@H]1CC[C@]2(C)c1cccc(F)c1
InChIInChI=1S/C26H31FO/c1-24-12-9-20(28)16-17(24)7-8-21-22(24)10-14-26(3)23(21)11-13-25(26,2)18-5-4-6-19(27)15-18/h4-6,10,15-16,21,23H,7-9,11-14H2,1-3H3/t21?,23-,24-,25+,26-/m0/s1
InChIKeyVDCZIFUMCYTWQL-VKVPZBPMSA-N
MW378.53 g/mol
LogP6.54
Rot. Bonds1

About (10S,13S,14S,17S)-17-(3-fluorophenyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

(10S,13S,14S,17S)-17-(3-fluorophenyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 174178210) has the molecular formula C26H31FO and a molecular weight of 378.53 g/mol. Its IUPAC name is (10S,13S,14S,17S)-17-(3-fluorophenyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(10S,13S,14S,17S)-17-(3-fluorophenyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID174178210
Molecular FormulaC26H31FO
Molecular Weight378.53 g/mol
Exact Mass378.24
IUPAC Name(10S,13S,14S,17S)-17-(3-fluorophenyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CCC1C2=CC[C@@]2(C)[C@H]1CC[C@]2(C)c1cccc(F)c1
InChIInChI=1S/C26H31FO/c1-24-12-9-20(28)16-17(24)7-8-21-22(24)10-14-26(3)23(21)11-13-25(26,2)18-5-4-6-19(27)15-18/h4-6,10,15-16,21,23H,7-9,11-14H2,1-3H3/t21?,23-,24-,25+,26-/m0/s1
InChIKeyVDCZIFUMCYTWQL-VKVPZBPMSA-N
XLogP6.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.53
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (10S,13S,14S,17S)-17-(3-fluorophenyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,13S,14S,17S)-17-(3-fluorophenyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (10S,13S,14S,17S)-17-(3-fluorophenyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 174178210) is (10S,13S,14S,17S)-17-(3-fluorophenyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (10S,13S,14S,17S)-17-(3-fluorophenyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (10S,13S,14S,17S)-17-(3-fluorophenyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C=C1CCC1C2=CC[C@@]2(C)[C@H]1CC[C@]2(C)c1cccc(F)c1.
What is the InChIKey of (10S,13S,14S,17S)-17-(3-fluorophenyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is VDCZIFUMCYTWQL-VKVPZBPMSA-N. The full InChI is InChI=1S/C26H31FO/c1-24-12-9-20(28)16-17(24)7-8-21-22(24)10-14-26(3)23(21)11-13-25(26,2)18-5-4-6-19(27)15-18/h4-6,10,15-16,21,23H,7-9,11-14H2,1-3H3/t21?,23-,24-,25+,26-/m0/s1.
What are the key properties of (10S,13S,14S,17S)-17-(3-fluorophenyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
(10S,13S,14S,17S)-17-(3-fluorophenyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 378.53 g/mol, XLogP of 6.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,14S,17S)-17-(3-fluorophenyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 174178210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).