4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C40H58N2O7 — CID 123163145

About 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 123163145) has the molecular formula C40H58N2O7 and a molecular weight of 678.91 g/mol. Its IUPAC name is 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 123163145
• Molecular Formula: C40H58N2O7
• Molecular Weight: 678.91 g/mol
• Exact Mass: 678.42
• IUPAC Name: 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: Cc1nc(C(=O)N[C@@]23CC[C@]4(C)C(=C2C(C(C)C)C(=O)C3)CCC2[C@@]3(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C3CC[C@]24C)co1
• InChI: InChI=1S/C40H58N2O7/c1-22(2)31-26(43)19-40(42-33(45)25-21-48-23(3)41-25)18-17-38(9)24(32(31)40)11-12-28-37(8)15-14-29(49-30(44)20-35(4,5)34(46)47)36(6,7)27(37)13-16-39(28,38)10/h21-22,27-29,31H,11-20H2,1-10H3,(H,42,45)(H,46,47)/t27?,28?,29-,31?,37-,38+,39+,40+/m0/s1
• InChIKey: LGAKHBPTGDZZLX-SPZUKLKXSA-N
• XLogP: 7.86
• TPSA: 135.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.91
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 123163145) is 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is Cc1nc(C(=O)N[C@@]23CC[C@]4(C)C(=C2C(C(C)C)C(=O)C3)CCC2[C@@]3(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C3CC[C@]24C)co1.

What is the InChIKey of 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is LGAKHBPTGDZZLX-SPZUKLKXSA-N. The full InChI is InChI=1S/C40H58N2O7/c1-22(2)31-26(43)19-40(42-33(45)25-21-48-23(3)41-25)18-17-38(9)24(32(31)40)11-12-28-37(8)15-14-29(49-30(44)20-35(4,5)34(46)47)36(6,7)27(37)13-16-39(28,38)10/h21-22,27-29,31H,11-20H2,1-10H3,(H,42,45)(H,46,47)/t27?,28?,29-,31?,37-,38+,39+,40+/m0/s1.

What are the key properties of 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 678.91 g/mol, XLogP of 7.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 123163145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).