bis(2-(4-acetyltriazol-2-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone);bis(ethyl 2-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]triazole-4-carboxylate);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C127H191N15O15 — CID 162191776

About bis(2-(4-acetyltriazol-2-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone);bis(ethyl 2-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]triazole-4-carboxylate);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

bis(2-(4-acetyltriazol-2-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone);bis(ethyl 2-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]triazole-4-carboxylate);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 162191776) has the molecular formula C127H191N15O15 and a molecular weight of 2168.01 g/mol. Its IUPAC name is bis(2-(4-acetyltriazol-2-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone);bis(ethyl 2-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]triazole-4-carboxylate);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-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: bis(2-(4-acetyltriazol-2-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone);bis(ethyl 2-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]triazole-4-carboxylate);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 162191776
• Molecular Formula: C127H191N15O15
• Molecular Weight: 2168.01 g/mol
• Exact Mass: 2166.46
• IUPAC Name: bis(2-(4-acetyltriazol-2-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone);bis(ethyl 2-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]triazole-4-carboxylate);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C=C(Cn1nccn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)[C@@H](C)C[C@@H]4[C@H]3CC[C@]12C.CC(=O)c1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)n1.CC(=O)c1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)n1.CCOC(=O)c1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)n1.CCOC(=O)c1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)n1
• InChI: InChI=1S/2C26H39N3O4.2C25H37N3O3.C25H39N3O/c2*1-4-33-24(31)22-14-27-29(28-22)15-23(30)21-8-7-20-19-6-5-16-13-25(2,32)11-9-17(16)18(19)10-12-26(20,21)3;2*1-15(29)22-13-26-28(27-22)14-23(30)21-7-6-20-19-5-4-16-12-24(2,31)10-8-17(16)18(19)9-11-25(20,21)3;1-16(15-28-26-11-12-27-28)22-7-8-23-20-6-5-18-14-25(4,29)17(2)13-21(18)19(20)9-10-24(22,23)3/h2*14,16-21,32H,4-13,15H2,1-3H3;2*13,16-21,31H,4-12,14H2,1-3H3;11-12,17-23,29H,1,5-10,13-15H2,2-4H3/t2*16-,17+,18-,19-,20+,21-,25-,26+;2*16-,17+,18-,19-,20+,21-,24-,25+;17-,18-,19-,20+,21-,22+,23-,24+,25-/m11110/s1
• InChIKey: ZQKAYUUPFJKGEY-NTWOFUJESA-N
• XLogP: 21.33
• TPSA: 409.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2168.01
LogP ≤ 5	21.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-(4-acetyltriazol-2-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone);bis(ethyl 2-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]triazole-4-carboxylate);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-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 bis(2-(4-acetyltriazol-2-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone);bis(ethyl 2-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]triazole-4-carboxylate);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 162191776) is bis(2-(4-acetyltriazol-2-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone);bis(ethyl 2-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]triazole-4-carboxylate);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-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 bis(2-(4-acetyltriazol-2-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone);bis(ethyl 2-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]triazole-4-carboxylate);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-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 bis(2-(4-acetyltriazol-2-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone);bis(ethyl 2-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]triazole-4-carboxylate);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C(Cn1nccn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)[C@@H](C)C[C@@H]4[C@H]3CC[C@]12C.CC(=O)c1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)n1.CC(=O)c1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)n1.CCOC(=O)c1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)n1.CCOC(=O)c1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)n1.

What is the InChIKey of bis(2-(4-acetyltriazol-2-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone);bis(ethyl 2-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]triazole-4-carboxylate);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is ZQKAYUUPFJKGEY-NTWOFUJESA-N. The full InChI is InChI=1S/2C26H39N3O4.2C25H37N3O3.C25H39N3O/c2*1-4-33-24(31)22-14-27-29(28-22)15-23(30)21-8-7-20-19-6-5-16-13-25(2,32)11-9-17(16)18(19)10-12-26(20,21)3;2*1-15(29)22-13-26-28(27-22)14-23(30)21-7-6-20-19-5-4-16-12-24(2,31)10-8-17(16)18(19)9-11-25(20,21)3;1-16(15-28-26-11-12-27-28)22-7-8-23-20-6-5-18-14-25(4,29)17(2)13-21(18)19(20)9-10-24(22,23)3/h2*14,16-21,32H,4-13,15H2,1-3H3;2*13,16-21,31H,4-12,14H2,1-3H3;11-12,17-23,29H,1,5-10,13-15H2,2-4H3/t2*16-,17+,18-,19-,20+,21-,25-,26+;2*16-,17+,18-,19-,20+,21-,24-,25+;17-,18-,19-,20+,21-,22+,23-,24+,25-/m11110/s1.

What are the key properties of bis(2-(4-acetyltriazol-2-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone);bis(ethyl 2-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]triazole-4-carboxylate);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

bis(2-(4-acetyltriazol-2-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone);bis(ethyl 2-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]triazole-4-carboxylate);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-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 2168.01 g/mol, XLogP of 21.33, 21 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(4-acetyltriazol-2-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone);bis(ethyl 2-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]triazole-4-carboxylate);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-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 162191776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).