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

C46H65NO9 — CID 130396788

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

4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[benzyl(oxalo)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 130396788) has the molecular formula C46H65NO9 and a molecular weight of 776.02 g/mol. Its IUPAC name is 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[benzyl(oxalo)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[benzyl(oxalo)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 130396788
• Molecular Formula: C46H65NO9
• Molecular Weight: 776.02 g/mol
• Exact Mass: 775.47
• IUPAC Name: 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[benzyl(oxalo)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CCC2(C(O)CN(Cc2ccccc2)C(=O)C(=O)O)CC1=O
• InChI: InChI=1S/C46H65NO9/c1-27(2)36-30(48)23-46(33(49)26-47(38(51)39(52)53)25-28-13-11-10-12-14-28)22-21-44(8)29(37(36)46)15-16-32-43(7)19-18-34(56-35(50)24-41(3,4)40(54)55)42(5,6)31(43)17-20-45(32,44)9/h10-14,27,29,31-34,49H,15-26H2,1-9H3,(H,52,53)(H,54,55)/t29-,31+,32-,33?,34+,43+,44-,45-,46?/m1/s1
• InChIKey: VPJWYFGVSYBCCD-RKBNNRLISA-N
• XLogP: 7.85
• TPSA: 158.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.02
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[benzyl(oxalo)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 130396788) is 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[benzyl(oxalo)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[benzyl(oxalo)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CCC2(C(O)CN(Cc2ccccc2)C(=O)C(=O)O)CC1=O.

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

The InChIKey is VPJWYFGVSYBCCD-RKBNNRLISA-N. The full InChI is InChI=1S/C46H65NO9/c1-27(2)36-30(48)23-46(33(49)26-47(38(51)39(52)53)25-28-13-11-10-12-14-28)22-21-44(8)29(37(36)46)15-16-32-43(7)19-18-34(56-35(50)24-41(3,4)40(54)55)42(5,6)31(43)17-20-45(32,44)9/h10-14,27,29,31-34,49H,15-26H2,1-9H3,(H,52,53)(H,54,55)/t29-,31+,32-,33?,34+,43+,44-,45-,46?/m1/s1.

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

4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[benzyl(oxalo)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 776.02 g/mol, XLogP of 7.85, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[benzyl(oxalo)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 130396788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).