(3S,5S,8R,9S,10S,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C25H33FO — CID 132991955

IUPAC(3S,5S,8R,9S,10S,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccc(F)cc3)=CC[C@@H]12
InChIInChI=1S/C25H33FO/c1-24-13-11-19(27)15-17(24)5-8-20-22-10-9-21(16-3-6-18(26)7-4-16)25(22,2)14-12-23(20)24/h3-4,6-7,9,17,19-20,22-23,27H,5,8,10-15H2,1-2H3/t17-,19-,20-,22-,23-,24-,25+/m0/s1
InChIKeyQSPCBDAVDOLKOK-ZVQSXTIDSA-N
MW368.54 g/mol
LogP6.22
Rot. Bonds1

About (3S,5S,8R,9S,10S,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5S,8R,9S,10S,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 132991955) has the molecular formula C25H33FO and a molecular weight of 368.54 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,8R,9S,10S,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID132991955
Molecular FormulaC25H33FO
Molecular Weight368.54 g/mol
Exact Mass368.25
IUPAC Name(3S,5S,8R,9S,10S,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccc(F)cc3)=CC[C@@H]12
InChIInChI=1S/C25H33FO/c1-24-13-11-19(27)15-17(24)5-8-20-22-10-9-21(16-3-6-18(26)7-4-16)25(22,2)14-12-23(20)24/h3-4,6-7,9,17,19-20,22-23,27H,5,8,10-15H2,1-2H3/t17-,19-,20-,22-,23-,24-,25+/m0/s1
InChIKeyQSPCBDAVDOLKOK-ZVQSXTIDSA-N
XLogP6.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.54
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3S,5S,8R,9S,10S,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,8R,9S,10S,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 132991955) is (3S,5S,8R,9S,10S,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,8R,9S,10S,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,8R,9S,10S,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccc(F)cc3)=CC[C@@H]12.
What is the InChIKey of (3S,5S,8R,9S,10S,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is QSPCBDAVDOLKOK-ZVQSXTIDSA-N. The full InChI is InChI=1S/C25H33FO/c1-24-13-11-19(27)15-17(24)5-8-20-22-10-9-21(16-3-6-18(26)7-4-16)25(22,2)14-12-23(20)24/h3-4,6-7,9,17,19-20,22-23,27H,5,8,10-15H2,1-2H3/t17-,19-,20-,22-,23-,24-,25+/m0/s1.
What are the key properties of (3S,5S,8R,9S,10S,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,5S,8R,9S,10S,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 368.54 g/mol, XLogP of 6.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10S,13S,14S)-17-(4-fluorophenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 132991955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).