(8S,11R,13S,14S,17S)-11-(3,5-difluoro-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

C30H34F2O2 — CID 129304737

IUPAC(8S,11R,13S,14S,17S)-11-(3,5-difluoro-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
SMILESCc1c(F)cc([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/C30H34F2O2/c1-17(2)9-11-30(34)12-10-25-23-7-5-19-13-21(33)6-8-22(19)28(23)24(16-29(25,30)4)20-14-26(31)18(3)27(32)15-20/h13-15,17,23-25,34H,5-8,10,12,16H2,1-4H3/t23-,24+,25-,29-,30-/m0/s1
InChIKeyHPOYCAVKIZFEKY-IJZXRLSJSA-N
MW464.60 g/mol
LogP6.56
Rot. Bonds1

About (8S,11R,13S,14S,17S)-11-(3,5-difluoro-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-(3,5-difluoro-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 129304737) has the molecular formula C30H34F2O2 and a molecular weight of 464.60 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-(3,5-difluoro-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-(3,5-difluoro-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 CID129304737
Molecular FormulaC30H34F2O2
Molecular Weight464.60 g/mol
Exact Mass464.25
IUPAC Name(8S,11R,13S,14S,17S)-11-(3,5-difluoro-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
SMILESCc1c(F)cc([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/C30H34F2O2/c1-17(2)9-11-30(34)12-10-25-23-7-5-19-13-21(33)6-8-22(19)28(23)24(16-29(25,30)4)20-14-26(31)18(3)27(32)15-20/h13-15,17,23-25,34H,5-8,10,12,16H2,1-4H3/t23-,24+,25-,29-,30-/m0/s1
InChIKeyHPOYCAVKIZFEKY-IJZXRLSJSA-N
XLogP6.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 56.56
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-(3,5-difluoro-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-(3,5-difluoro-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-(3,5-difluoro-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 129304737) is (8S,11R,13S,14S,17S)-11-(3,5-difluoro-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-(3,5-difluoro-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-(3,5-difluoro-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 Cc1c(F)cc([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-(3,5-difluoro-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 HPOYCAVKIZFEKY-IJZXRLSJSA-N. The full InChI is InChI=1S/C30H34F2O2/c1-17(2)9-11-30(34)12-10-25-23-7-5-19-13-21(33)6-8-22(19)28(23)24(16-29(25,30)4)20-14-26(31)18(3)27(32)15-20/h13-15,17,23-25,34H,5-8,10,12,16H2,1-4H3/t23-,24+,25-,29-,30-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-11-(3,5-difluoro-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-(3,5-difluoro-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 464.60 g/mol, XLogP of 6.56, 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-(3,5-difluoro-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 129304737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).