1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,3-difluoroprop-2-en-1-one

C22H30F2O — CID 154288346

About 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,3-difluoroprop-2-en-1-one

1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,3-difluoroprop-2-en-1-one (PubChem CID 154288346) has the molecular formula C22H30F2O and a molecular weight of 348.48 g/mol. Its IUPAC name is 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,3-difluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,3-difluoroprop-2-en-1-one
• PubChem CID: 154288346
• Molecular Formula: C22H30F2O
• Molecular Weight: 348.48 g/mol
• Exact Mass: 348.23
• IUPAC Name: 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,3-difluoroprop-2-en-1-one
• SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)C=C(F)F
• InChI: InChI=1S/C22H30F2O/c1-21-11-4-3-5-14(21)6-7-15-16-8-9-18(19(25)13-20(23)24)22(16,2)12-10-17(15)21/h5,13,15-18H,3-4,6-12H2,1-2H3/t15-,16-,17-,18+,21-,22-/m0/s1
• InChIKey: BESAUFORIDPGOS-VABCKDIBSA-N
• XLogP: 6.30
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	348.48
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,3-difluoroprop-2-en-1-one?

The IUPAC name of 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,3-difluoroprop-2-en-1-one (CID 154288346) is 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,3-difluoroprop-2-en-1-one.

What is the SMILES notation for 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,3-difluoroprop-2-en-1-one?

The canonical SMILES for 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,3-difluoroprop-2-en-1-one is C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)C=C(F)F.

What is the InChIKey of 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,3-difluoroprop-2-en-1-one?

The InChIKey is BESAUFORIDPGOS-VABCKDIBSA-N. The full InChI is InChI=1S/C22H30F2O/c1-21-11-4-3-5-14(21)6-7-15-16-8-9-18(19(25)13-20(23)24)22(16,2)12-10-17(15)21/h5,13,15-18H,3-4,6-12H2,1-2H3/t15-,16-,17-,18+,21-,22-/m0/s1.

What are the key properties of 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,3-difluoroprop-2-en-1-one?

1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,3-difluoroprop-2-en-1-one has a molecular weight of 348.48 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,3-difluoroprop-2-en-1-one is sourced from PubChem (CID 154288346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).