(2S)-2-[[(4R)-4-[(3R,5R,10S,13R,14S)-3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanedioic acid;(5R)-5-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

C81H131NO14 — CID 161315799

About (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,14S)-3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanedioic acid;(5R)-5-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

(2S)-2-[[(4R)-4-[(3R,5R,10S,13R,14S)-3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanedioic acid;(5R)-5-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 161315799) has the molecular formula C81H131NO14 and a molecular weight of 1342.93 g/mol. Its IUPAC name is (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,14S)-3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanedioic acid;(5R)-5-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,14S)-3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanedioic acid;(5R)-5-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• PubChem CID: 161315799
• Molecular Formula: C81H131NO14
• Molecular Weight: 1342.93 g/mol
• Exact Mass: 1341.96
• IUPAC Name: (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,14S)-3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanedioic acid;(5R)-5-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• SMILES: CC(=O)CC[C@@H](C)C1CC[C@H]2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C.C[C@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)C1CC[C@H]2C3CC[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)C3CC[C@]12C.C[C@H](CCC(=O)O)C1CC[C@H]2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C32H49NO9.C25H42O2.C24H40O3/c1-18(4-9-26(34)33-25(30(40)41)17-28(37)38)22-7-8-23-21-6-5-19-16-20(42-29(39)11-10-27(35)36)12-14-31(19,2)24(21)13-15-32(22,23)3;1-16(5-6-17(2)26)21-9-10-22-20-8-7-18-15-19(27)11-13-24(18,3)23(20)12-14-25(21,22)4;1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h18-25H,4-17H2,1-3H3,(H,33,34)(H,35,36)(H,37,38)(H,40,41);16,18-23,27H,5-15H2,1-4H3;15-21,25H,4-14H2,1-3H3,(H,26,27)/t18-,19-,20-,21?,22?,23+,24?,25+,31+,32-;16-,18-,19-,20?,21?,22+,23?,24+,25-;15-,16-,17-,18?,19?,20+,21?,23+,24-/m111/s1
• InChIKey: VJMBDUVYCOYSDO-COKPOFALSA-N
• XLogP: 16.40
• TPSA: 262.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1342.93
LogP ≤ 5	16.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,14S)-3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanedioic acid;(5R)-5-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

The IUPAC name of (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,14S)-3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanedioic acid;(5R)-5-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 161315799) is (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,14S)-3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanedioic acid;(5R)-5-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

What is the SMILES notation for (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,14S)-3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanedioic acid;(5R)-5-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

The canonical SMILES for (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,14S)-3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanedioic acid;(5R)-5-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is CC(=O)CC[C@@H](C)C1CC[C@H]2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C.C[C@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)C1CC[C@H]2C3CC[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)C3CC[C@]12C.C[C@H](CCC(=O)O)C1CC[C@H]2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C.

What is the InChIKey of (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,14S)-3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanedioic acid;(5R)-5-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

The InChIKey is VJMBDUVYCOYSDO-COKPOFALSA-N. The full InChI is InChI=1S/C32H49NO9.C25H42O2.C24H40O3/c1-18(4-9-26(34)33-25(30(40)41)17-28(37)38)22-7-8-23-21-6-5-19-16-20(42-29(39)11-10-27(35)36)12-14-31(19,2)24(21)13-15-32(22,23)3;1-16(5-6-17(2)26)21-9-10-22-20-8-7-18-15-19(27)11-13-24(18,3)23(20)12-14-25(21,22)4;1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h18-25H,4-17H2,1-3H3,(H,33,34)(H,35,36)(H,37,38)(H,40,41);16,18-23,27H,5-15H2,1-4H3;15-21,25H,4-14H2,1-3H3,(H,26,27)/t18-,19-,20-,21?,22?,23+,24?,25+,31+,32-;16-,18-,19-,20?,21?,22+,23?,24+,25-;15-,16-,17-,18?,19?,20+,21?,23+,24-/m111/s1.

What are the key properties of (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,14S)-3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanedioic acid;(5R)-5-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

(2S)-2-[[(4R)-4-[(3R,5R,10S,13R,14S)-3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanedioic acid;(5R)-5-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 1342.93 g/mol, XLogP of 16.40, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,14S)-3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanedioic acid;(5R)-5-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 161315799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).