[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone

C100H147N3O12 — CID 160610921

About [2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone

[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone (PubChem CID 160610921) has the molecular formula C100H147N3O12 and a molecular weight of 1583.28 g/mol. Its IUPAC name is [2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone.

Molecular Properties

• Compound Name: [2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
• PubChem CID: 160610921
• Molecular Formula: C100H147N3O12
• Molecular Weight: 1583.28 g/mol
• Exact Mass: 1582.10
• IUPAC Name: [2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
• SMILES: C#C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CC)CC[C@@H]32)C1.C#C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)COC(=O)CCC)CC[C@@H]32)C1.CCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#CCCO)CC[C@@H]4[C@H]3CC[C@]12C.C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@](O)(C#CCCO)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)Cn1nccn1
• InChI: InChI=1S/C26H37N3O3.C26H38O4.C25H38O3.C23H34O2/c1-25-11-8-20-19-9-12-26(32,10-2-3-15-30)16-18(19)4-5-21(20)22(25)6-7-23(25)24(31)17-29-27-13-14-28-29;1-4-6-24(28)30-16-23(27)22-10-9-21-20-8-7-17-15-26(29,5-2)14-12-18(17)19(20)11-13-25(21,22)3;1-3-23(27)22-9-8-21-20-7-6-17-16-25(28,12-4-5-15-26)14-11-18(17)19(20)10-13-24(21,22)2;1-4-21(24)20-9-8-19-18-7-6-15-14-23(25,5-2)13-11-16(15)17(18)10-12-22(19,20)3/h13-14,18-23,30,32H,3-9,11-12,15-17H2,1H3;2,17-22,29H,4,6-16H2,1,3H3;17-22,26,28H,3,5-11,13-16H2,1-2H3;2,15-20,25H,4,6-14H2,1,3H3/t18-,19+,20-,21-,22+,23-,25+,26-;17-,18+,19-,20-,21+,22-,25+,26-;17-,18+,19-,20-,21+,22-,24+,25-;15-,16+,17-,18-,19+,20-,22+,23-/m1111/s1
• InChIKey: RFMQSWFSNCVKLL-MIYIWHMSSA-N
• XLogP: 16.71
• TPSA: 246.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1583.28
LogP ≤ 5	16.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone?

The IUPAC name of [2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone (CID 160610921) is [2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone.

What is the SMILES notation for [2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone?

The canonical SMILES for [2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone is C#C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CC)CC[C@@H]32)C1.C#C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)COC(=O)CCC)CC[C@@H]32)C1.CCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#CCCO)CC[C@@H]4[C@H]3CC[C@]12C.C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@](O)(C#CCCO)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)Cn1nccn1.

What is the InChIKey of [2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone?

The InChIKey is RFMQSWFSNCVKLL-MIYIWHMSSA-N. The full InChI is InChI=1S/C26H37N3O3.C26H38O4.C25H38O3.C23H34O2/c1-25-11-8-20-19-9-12-26(32,10-2-3-15-30)16-18(19)4-5-21(20)22(25)6-7-23(25)24(31)17-29-27-13-14-28-29;1-4-6-24(28)30-16-23(27)22-10-9-21-20-8-7-17-15-26(29,5-2)14-12-18(17)19(20)11-13-25(21,22)3;1-3-23(27)22-9-8-21-20-7-6-17-16-25(28,12-4-5-15-26)14-11-18(17)19(20)10-13-24(21,22)2;1-4-21(24)20-9-8-19-18-7-6-15-14-23(25,5-2)13-11-16(15)17(18)10-12-22(19,20)3/h13-14,18-23,30,32H,3-9,11-12,15-17H2,1H3;2,17-22,29H,4,6-16H2,1,3H3;17-22,26,28H,3,5-11,13-16H2,1-2H3;2,15-20,25H,4,6-14H2,1,3H3/t18-,19+,20-,21-,22+,23-,25+,26-;17-,18+,19-,20-,21+,22-,25+,26-;17-,18+,19-,20-,21+,22-,24+,25-;15-,16+,17-,18-,19+,20-,22+,23-/m1111/s1.

What are the key properties of [2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone?

[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone has a molecular weight of 1583.28 g/mol, XLogP of 16.71, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone is sourced from PubChem (CID 160610921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).