4-(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)-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;N-(4-methyl-2-methylidenechromen-7-yl)-4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide;(4R)-N-(4-methyl-2-methylidenechromen-7-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

C140H196N4O16 — CID 167549448

About 4-(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)-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;N-(4-methyl-2-methylidenechromen-7-yl)-4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide;(4R)-N-(4-methyl-2-methylidenechromen-7-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

4-(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)-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;N-(4-methyl-2-methylidenechromen-7-yl)-4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide;(4R)-N-(4-methyl-2-methylidenechromen-7-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (PubChem CID 167549448) has the molecular formula C140H196N4O16 and a molecular weight of 2191.12 g/mol. Its IUPAC name is 4-(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)-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;N-(4-methyl-2-methylidenechromen-7-yl)-4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide;(4R)-N-(4-methyl-2-methylidenechromen-7-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

Molecular Properties

• Compound Name: 4-(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)-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;N-(4-methyl-2-methylidenechromen-7-yl)-4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide;(4R)-N-(4-methyl-2-methylidenechromen-7-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
• PubChem CID: 167549448
• Molecular Formula: C140H196N4O16
• Molecular Weight: 2191.12 g/mol
• Exact Mass: 2189.46
• IUPAC Name: 4-(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)-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;N-(4-methyl-2-methylidenechromen-7-yl)-4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide;(4R)-N-(4-methyl-2-methylidenechromen-7-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
• SMILES: C=C1C=C(C)c2ccc(NC(=O)CCC(C)C3CCC4C5C(O)CC6CC(O)CCC6(C)C5CC(O)C34C)cc2O1.C=C1C=C(C)c2ccc(NC(=O)CCC(C)C3CCC4C5CCC6CC(O)CCC6(C)C5CCC34C)cc2O1.C=C1C=C(C)c2ccc(NC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)cc2O1.C=C1C=C(C)c2ccc(NC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5[C@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C)cc2O1
• InChI: InChI=1S/2C35H49NO5.2C35H49NO3/c2*1-19(6-11-32(40)36-23-7-8-25-20(2)14-21(3)41-30(25)17-23)26-9-10-27-33-28(18-31(39)35(26,27)5)34(4)13-12-24(37)15-22(34)16-29(33)38;2*1-21(6-13-33(38)36-25-8-10-27-22(2)18-23(3)39-32(27)20-25)29-11-12-30-28-9-7-24-19-26(37)14-16-34(24,4)31(28)15-17-35(29,30)5/h2*7-8,14,17,19,22,24,26-29,31,33,37-39H,3,6,9-13,15-16,18H2,1-2,4-5H3,(H,36,40);2*8,10,18,20-21,24,26,28-31,37H,3,6-7,9,11-17,19H2,1-2,4-5H3,(H,36,38)/t19-,22+,24-,26-,27+,28+,29-,31+,33+,34+,35-;;21-,24-,26-,28+,29-,30+,31+,34+,35-;/m1.1./s1
• InChIKey: CFIHHCUAQDRXLY-VVVPRZIVSA-N
• XLogP: 29.37
• TPSA: 315.16 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2191.12
LogP ≤ 5	29.37
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-(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)-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;N-(4-methyl-2-methylidenechromen-7-yl)-4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide;(4R)-N-(4-methyl-2-methylidenechromen-7-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The IUPAC name of 4-(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)-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;N-(4-methyl-2-methylidenechromen-7-yl)-4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide;(4R)-N-(4-methyl-2-methylidenechromen-7-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (CID 167549448) is 4-(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)-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;N-(4-methyl-2-methylidenechromen-7-yl)-4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide;(4R)-N-(4-methyl-2-methylidenechromen-7-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

What is the SMILES notation for 4-(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)-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;N-(4-methyl-2-methylidenechromen-7-yl)-4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide;(4R)-N-(4-methyl-2-methylidenechromen-7-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The canonical SMILES for 4-(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)-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;N-(4-methyl-2-methylidenechromen-7-yl)-4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide;(4R)-N-(4-methyl-2-methylidenechromen-7-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is C=C1C=C(C)c2ccc(NC(=O)CCC(C)C3CCC4C5C(O)CC6CC(O)CCC6(C)C5CC(O)C34C)cc2O1.C=C1C=C(C)c2ccc(NC(=O)CCC(C)C3CCC4C5CCC6CC(O)CCC6(C)C5CCC34C)cc2O1.C=C1C=C(C)c2ccc(NC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)cc2O1.C=C1C=C(C)c2ccc(NC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5[C@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C)cc2O1.

What is the InChIKey of 4-(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)-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;N-(4-methyl-2-methylidenechromen-7-yl)-4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide;(4R)-N-(4-methyl-2-methylidenechromen-7-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The InChIKey is CFIHHCUAQDRXLY-VVVPRZIVSA-N. The full InChI is InChI=1S/2C35H49NO5.2C35H49NO3/c2*1-19(6-11-32(40)36-23-7-8-25-20(2)14-21(3)41-30(25)17-23)26-9-10-27-33-28(18-31(39)35(26,27)5)34(4)13-12-24(37)15-22(34)16-29(33)38;2*1-21(6-13-33(38)36-25-8-10-27-22(2)18-23(3)39-32(27)20-25)29-11-12-30-28-9-7-24-19-26(37)14-16-34(24,4)31(28)15-17-35(29,30)5/h2*7-8,14,17,19,22,24,26-29,31,33,37-39H,3,6,9-13,15-16,18H2,1-2,4-5H3,(H,36,40);2*8,10,18,20-21,24,26,28-31,37H,3,6-7,9,11-17,19H2,1-2,4-5H3,(H,36,38)/t19-,22+,24-,26-,27+,28+,29-,31+,33+,34+,35-;;21-,24-,26-,28+,29-,30+,31+,34+,35-;/m1.1./s1.

What are the key properties of 4-(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)-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;N-(4-methyl-2-methylidenechromen-7-yl)-4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide;(4R)-N-(4-methyl-2-methylidenechromen-7-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

4-(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)-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;N-(4-methyl-2-methylidenechromen-7-yl)-4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide;(4R)-N-(4-methyl-2-methylidenechromen-7-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide has a molecular weight of 2191.12 g/mol, XLogP of 29.37, 20 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(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)-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide;N-(4-methyl-2-methylidenechromen-7-yl)-4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide;(4R)-N-(4-methyl-2-methylidenechromen-7-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is sourced from PubChem (CID 167549448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).