(3R,5S,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C26H35ClN2O — CID 118442561

About (3R,5S,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,5S,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 118442561) has the molecular formula C26H35ClN2O and a molecular weight of 427.03 g/mol. Its IUPAC name is (3R,5S,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3R,5S,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 118442561
• Molecular Formula: C26H35ClN2O
• Molecular Weight: 427.03 g/mol
• Exact Mass: 426.24
• IUPAC Name: (3R,5S,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C=C(Cn1ccnc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(C#CCl)CC[C@@H]4[C@H]3CC[C@]12C
• InChI: InChI=1S/C26H35ClN2O/c1-18(16-29-14-13-28-17-29)23-5-6-24-22-4-3-19-15-26(30,11-12-27)10-8-20(19)21(22)7-9-25(23,24)2/h13-14,17,19-24,30H,1,3-10,15-16H2,2H3/t19-,20-,21+,22+,23+,24-,25+,26-/m0/s1
• InChIKey: AQTRGVIGBMPBCV-JQDNXEMZSA-N
• XLogP: 5.64
• TPSA: 38.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.03
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3R,5S,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 118442561) is (3R,5S,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3R,5S,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3R,5S,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C(Cn1ccnc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(C#CCl)CC[C@@H]4[C@H]3CC[C@]12C.

What is the InChIKey of (3R,5S,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is AQTRGVIGBMPBCV-JQDNXEMZSA-N. The full InChI is InChI=1S/C26H35ClN2O/c1-18(16-29-14-13-28-17-29)23-5-6-24-22-4-3-19-15-26(30,11-12-27)10-8-20(19)21(22)7-9-25(23,24)2/h13-14,17,19-24,30H,1,3-10,15-16H2,2H3/t19-,20-,21+,22+,23+,24-,25+,26-/m0/s1.

What are the key properties of (3R,5S,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3R,5S,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 427.03 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 118442561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).