(13S,17S)-11-(4-tert-butylphenyl)-17-(1,1-difluoroprop-2-ynyl)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol

C31H38F2O — CID 122577637

About (13S,17S)-11-(4-tert-butylphenyl)-17-(1,1-difluoroprop-2-ynyl)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol

(13S,17S)-11-(4-tert-butylphenyl)-17-(1,1-difluoroprop-2-ynyl)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 122577637) has the molecular formula C31H38F2O and a molecular weight of 464.64 g/mol. Its IUPAC name is (13S,17S)-11-(4-tert-butylphenyl)-17-(1,1-difluoroprop-2-ynyl)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (13S,17S)-11-(4-tert-butylphenyl)-17-(1,1-difluoroprop-2-ynyl)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
• PubChem CID: 122577637
• Molecular Formula: C31H38F2O
• Molecular Weight: 464.64 g/mol
• Exact Mass: 464.29
• IUPAC Name: (13S,17S)-11-(4-tert-butylphenyl)-17-(1,1-difluoroprop-2-ynyl)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
• SMILES: C#CC(F)(F)[C@]1(O)CCC2C3CCC4=CCCCC4=C3C(c3ccc(C(C)(C)C)cc3)C[C@@]21C
• InChI: InChI=1S/C31H38F2O/c1-6-31(32,33)30(34)18-17-26-24-16-13-20-9-7-8-10-23(20)27(24)25(19-29(26,30)5)21-11-14-22(15-12-21)28(2,3)4/h1,9,11-12,14-15,24-26,34H,7-8,10,13,16-19H2,2-5H3/t24?,25?,26?,29-,30-/m0/s1
• InChIKey: LQAGCSGMMPPOAG-VABNTSDVSA-N
• XLogP: 7.70
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.64
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13S,17S)-11-(4-tert-butylphenyl)-17-(1,1-difluoroprop-2-ynyl)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?

The IUPAC name of (13S,17S)-11-(4-tert-butylphenyl)-17-(1,1-difluoroprop-2-ynyl)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 122577637) is (13S,17S)-11-(4-tert-butylphenyl)-17-(1,1-difluoroprop-2-ynyl)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for (13S,17S)-11-(4-tert-butylphenyl)-17-(1,1-difluoroprop-2-ynyl)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?

The canonical SMILES for (13S,17S)-11-(4-tert-butylphenyl)-17-(1,1-difluoroprop-2-ynyl)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol is C#CC(F)(F)[C@]1(O)CCC2C3CCC4=CCCCC4=C3C(c3ccc(C(C)(C)C)cc3)C[C@@]21C.

What is the InChIKey of (13S,17S)-11-(4-tert-butylphenyl)-17-(1,1-difluoroprop-2-ynyl)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?

The InChIKey is LQAGCSGMMPPOAG-VABNTSDVSA-N. The full InChI is InChI=1S/C31H38F2O/c1-6-31(32,33)30(34)18-17-26-24-16-13-20-9-7-8-10-23(20)27(24)25(19-29(26,30)5)21-11-14-22(15-12-21)28(2,3)4/h1,9,11-12,14-15,24-26,34H,7-8,10,13,16-19H2,2-5H3/t24?,25?,26?,29-,30-/m0/s1.

What are the key properties of (13S,17S)-11-(4-tert-butylphenyl)-17-(1,1-difluoroprop-2-ynyl)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?

(13S,17S)-11-(4-tert-butylphenyl)-17-(1,1-difluoroprop-2-ynyl)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 464.64 g/mol, XLogP of 7.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,17S)-11-(4-tert-butylphenyl)-17-(1,1-difluoroprop-2-ynyl)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 122577637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).