4-[[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-3a-(3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-5a,5b,8,8,11a-pentamethyl-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

C49H68N2O7 — CID 123999257

About 4-[[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-3a-(3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-5a,5b,8,8,11a-pentamethyl-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,7aR,9S,11aR,11bR)-3a-(3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-5a,5b,8,8,11a-pentamethyl-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 123999257) has the molecular formula C49H68N2O7 and a molecular weight of 797.09 g/mol. Its IUPAC name is 4-[[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-3a-(3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-5a,5b,8,8,11a-pentamethyl-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,7aR,9S,11aR,11bR)-3a-(3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-5a,5b,8,8,11a-pentamethyl-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: 123999257
• Molecular Formula: C49H68N2O7
• Molecular Weight: 797.09 g/mol
• Exact Mass: 796.50
• IUPAC Name: 4-[[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-3a-(3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-5a,5b,8,8,11a-pentamethyl-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: CC(C)C1C(=O)C[C@]2(C(=O)N3C4CCC3CN(C(=O)c3ccccc3)C4)CC[C@]3(C)C(=C12)CC[C@@H]1[C@@]2(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]2CC[C@]13C
• InChI: InChI=1S/C49H68N2O7/c1-29(2)39-34(52)25-49(42(55)51-31-15-16-32(51)28-50(27-31)41(54)30-13-11-10-12-14-30)24-23-47(8)33(40(39)49)17-18-36-46(7)21-20-37(58-38(53)26-44(3,4)43(56)57)45(5,6)35(46)19-22-48(36,47)9/h10-14,29,31-32,35-37,39H,15-28H2,1-9H3,(H,56,57)/t31?,32?,35-,36+,37-,39?,46-,47+,48+,49+/m0/s1
• InChIKey: BAOGXCIHXGQBID-VIURMZMYSA-N
• XLogP: 8.90
• TPSA: 121.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.09
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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,7aR,9S,11aR,11bR)-3a-(3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-5a,5b,8,8,11a-pentamethyl-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,7aR,9S,11aR,11bR)-3a-(3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-5a,5b,8,8,11a-pentamethyl-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 123999257) is 4-[[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-3a-(3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-5a,5b,8,8,11a-pentamethyl-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,7aR,9S,11aR,11bR)-3a-(3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-5a,5b,8,8,11a-pentamethyl-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,7aR,9S,11aR,11bR)-3a-(3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-5a,5b,8,8,11a-pentamethyl-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 CC(C)C1C(=O)C[C@]2(C(=O)N3C4CCC3CN(C(=O)c3ccccc3)C4)CC[C@]3(C)C(=C12)CC[C@@H]1[C@@]2(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]2CC[C@]13C.

What is the InChIKey of 4-[[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-3a-(3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-5a,5b,8,8,11a-pentamethyl-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 BAOGXCIHXGQBID-VIURMZMYSA-N. The full InChI is InChI=1S/C49H68N2O7/c1-29(2)39-34(52)25-49(42(55)51-31-15-16-32(51)28-50(27-31)41(54)30-13-11-10-12-14-30)24-23-47(8)33(40(39)49)17-18-36-46(7)21-20-37(58-38(53)26-44(3,4)43(56)57)45(5,6)35(46)19-22-48(36,47)9/h10-14,29,31-32,35-37,39H,15-28H2,1-9H3,(H,56,57)/t31?,32?,35-,36+,37-,39?,46-,47+,48+,49+/m0/s1.

What are the key properties of 4-[[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-3a-(3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-5a,5b,8,8,11a-pentamethyl-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,7aR,9S,11aR,11bR)-3a-(3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-5a,5b,8,8,11a-pentamethyl-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 797.09 g/mol, XLogP of 8.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-3a-(3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-5a,5b,8,8,11a-pentamethyl-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 123999257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).