(3R,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3,13-dimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C99H136ClF3N10O4 — CID 160825516

About (3R,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3,13-dimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3,13-dimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 160825516) has the molecular formula C99H136ClF3N10O4 and a molecular weight of 1622.69 g/mol. Its IUPAC name is (3R,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3,13-dimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3R,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3,13-dimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 160825516
• Molecular Formula: C99H136ClF3N10O4
• Molecular Weight: 1622.69 g/mol
• Exact Mass: 1621.04
• IUPAC Name: (3R,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3,13-dimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C=C(Cn1ccnc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](O)(C#CCl)CC[C@@H]4[C@H]3CC[C@]12C.C=C(Cn1ccnc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](O)(C(F)F)CC[C@@H]4[C@H]3CC[C@]12C.C=C(Cn1nccn1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](O)(CF)CC[C@@H]4[C@H]3CC[C@]12C.C=C(Cn1nccn1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
• InChI: InChI=1S/C26H33ClN2O.C25H34F2N2O.C24H34FN3O.C24H35N3O/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;1-16(14-29-12-11-28-15-29)21-5-6-22-20-4-3-17-13-25(30,23(26)27)10-8-18(17)19(20)7-9-24(21,22)2;1-16(14-28-26-11-12-27-28)21-5-6-22-20-4-3-17-13-24(29,15-25)10-8-18(17)19(20)7-9-23(21,22)2;1-16(15-27-25-12-13-26-27)21-6-7-22-20-5-4-17-14-23(2,28)10-8-18(17)19(20)9-11-24(21,22)3/h3,13-14,17,20-24,30H,1,4-10,15-16H2,2H3;3,11-12,15,18-23,30H,1,4-10,13-14H2,2H3;3,11-12,18-22,29H,1,4-10,13-15H2,2H3;4,12-13,18-22,28H,1,5-11,14-15H2,2-3H3/t20-,21+,22+,23+,24-,25+,26-;18-,19+,20+,21+,22-,24+,25+;2*18-,19+,20+,21+,22-,23+,24+/m0000/s1
• InChIKey: SGCKECYFKQXPIU-QMXJZISBSA-N
• XLogP: 20.68
• TPSA: 177.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1622.69
LogP ≤ 5	20.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3,13-dimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3R,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3,13-dimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 160825516) is (3R,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3,13-dimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-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 (3R,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3,13-dimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3R,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3,13-dimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C(Cn1ccnc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](O)(C#CCl)CC[C@@H]4[C@H]3CC[C@]12C.C=C(Cn1ccnc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](O)(C(F)F)CC[C@@H]4[C@H]3CC[C@]12C.C=C(Cn1nccn1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](O)(CF)CC[C@@H]4[C@H]3CC[C@]12C.C=C(Cn1nccn1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.

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

The InChIKey is SGCKECYFKQXPIU-QMXJZISBSA-N. The full InChI is InChI=1S/C26H33ClN2O.C25H34F2N2O.C24H34FN3O.C24H35N3O/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;1-16(14-29-12-11-28-15-29)21-5-6-22-20-4-3-17-13-25(30,23(26)27)10-8-18(17)19(20)7-9-24(21,22)2;1-16(14-28-26-11-12-27-28)21-5-6-22-20-4-3-17-13-24(29,15-25)10-8-18(17)19(20)7-9-23(21,22)2;1-16(15-27-25-12-13-26-27)21-6-7-22-20-5-4-17-14-23(2,28)10-8-18(17)19(20)9-11-24(21,22)3/h3,13-14,17,20-24,30H,1,4-10,15-16H2,2H3;3,11-12,15,18-23,30H,1,4-10,13-14H2,2H3;3,11-12,18-22,29H,1,4-10,13-15H2,2H3;4,12-13,18-22,28H,1,5-11,14-15H2,2-3H3/t20-,21+,22+,23+,24-,25+,26-;18-,19+,20+,21+,22-,24+,25+;2*18-,19+,20+,21+,22-,23+,24+/m0000/s1.

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

(3R,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3,13-dimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 1622.69 g/mol, XLogP of 20.68, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8R,9S,10R,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(difluoromethyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3,13-dimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 160825516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).