(3S,8R,9S,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(difluoromethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C22H31BrF2O — CID 118442788

About (3S,8R,9S,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(difluoromethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8R,9S,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(difluoromethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 118442788) has the molecular formula C22H31BrF2O and a molecular weight of 429.39 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(difluoromethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8R,9S,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(difluoromethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 118442788
• Molecular Formula: C22H31BrF2O
• Molecular Weight: 429.39 g/mol
• Exact Mass: 428.15
• IUPAC Name: (3S,8R,9S,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(difluoromethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C=C(CBr)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C(F)F)CC[C@@H]4[C@H]3CC[C@]12C
• InChI: InChI=1S/C22H31BrF2O/c1-13(12-23)18-5-6-19-17-4-3-14-11-22(26,20(24)25)10-8-15(14)16(17)7-9-21(18,19)2/h3,15-20,26H,1,4-12H2,2H3/t15-,16+,17+,18+,19-,21+,22-/m0/s1
• InChIKey: KQUOLBIUPQVYPS-WUVAUUPOSA-N
• XLogP: 6.12
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.39
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(difluoromethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(difluoromethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 118442788) is (3S,8R,9S,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(difluoromethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,8R,9S,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(difluoromethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,8R,9S,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(difluoromethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C(CBr)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C(F)F)CC[C@@H]4[C@H]3CC[C@]12C.

What is the InChIKey of (3S,8R,9S,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(difluoromethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is KQUOLBIUPQVYPS-WUVAUUPOSA-N. The full InChI is InChI=1S/C22H31BrF2O/c1-13(12-23)18-5-6-19-17-4-3-14-11-22(26,20(24)25)10-8-15(14)16(17)7-9-21(18,19)2/h3,15-20,26H,1,4-12H2,2H3/t15-,16+,17+,18+,19-,21+,22-/m0/s1.

What are the key properties of (3S,8R,9S,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(difluoromethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,8R,9S,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(difluoromethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 429.39 g/mol, XLogP of 6.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9S,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(difluoromethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 118442788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).