(8S,11R,13S,14S,17S)-11-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C30H35FO2 — CID 129304731

IUPAC(8S,11R,13S,14S,17S)-11-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1F
InChIInChI=1S/C30H35FO2/c1-18(2)11-13-30(33)14-12-26-24-9-7-20-15-22(32)8-10-23(20)28(24)25(17-29(26,30)4)21-6-5-19(3)27(31)16-21/h5-6,15-16,18,24-26,33H,7-10,12,14,17H2,1-4H3/t24-,25+,26-,29-,30-/m0/s1
InChIKeyCQFFANHSUBXNAP-GJDJGZIVSA-N
MW446.61 g/mol
LogP6.42
Rot. Bonds1

About (8S,11R,13S,14S,17S)-11-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-11-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129304731) has the molecular formula C30H35FO2 and a molecular weight of 446.61 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17S)-11-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID129304731
Molecular FormulaC30H35FO2
Molecular Weight446.61 g/mol
Exact Mass446.26
IUPAC Name(8S,11R,13S,14S,17S)-11-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1F
InChIInChI=1S/C30H35FO2/c1-18(2)11-13-30(33)14-12-26-24-9-7-20-15-22(32)8-10-23(20)28(24)25(17-29(26,30)4)21-6-5-19(3)27(31)16-21/h5-6,15-16,18,24-26,33H,7-10,12,14,17H2,1-4H3/t24-,25+,26-,29-,30-/m0/s1
InChIKeyCQFFANHSUBXNAP-GJDJGZIVSA-N
XLogP6.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,11R,13S,14S,17S)-11-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-11-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17S)-11-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129304731) is (8S,11R,13S,14S,17S)-11-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11R,13S,14S,17S)-11-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17S)-11-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is Cc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1F.
What is the InChIKey of (8S,11R,13S,14S,17S)-11-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is CQFFANHSUBXNAP-GJDJGZIVSA-N. The full InChI is InChI=1S/C30H35FO2/c1-18(2)11-13-30(33)14-12-26-24-9-7-20-15-22(32)8-10-23(20)28(24)25(17-29(26,30)4)21-6-5-19(3)27(31)16-21/h5-6,15-16,18,24-26,33H,7-10,12,14,17H2,1-4H3/t24-,25+,26-,29-,30-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-11-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-11-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 446.61 g/mol, XLogP of 6.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-11-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129304731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).