4-[[(3aR,5aS,5bR,9S,11aR)-3a-[(1-acetylpiperidin-4-yl)carbamoylamino]-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

C43H67N3O7 — CID 123439325

About 4-[[(3aR,5aS,5bR,9S,11aR)-3a-[(1-acetylpiperidin-4-yl)carbamoylamino]-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,9S,11aR)-3a-[(1-acetylpiperidin-4-yl)carbamoylamino]-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 123439325) has the molecular formula C43H67N3O7 and a molecular weight of 738.02 g/mol. Its IUPAC name is 4-[[(3aR,5aS,5bR,9S,11aR)-3a-[(1-acetylpiperidin-4-yl)carbamoylamino]-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,9S,11aR)-3a-[(1-acetylpiperidin-4-yl)carbamoylamino]-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: 123439325
• Molecular Formula: C43H67N3O7
• Molecular Weight: 738.02 g/mol
• Exact Mass: 737.50
• IUPAC Name: 4-[[(3aR,5aS,5bR,9S,11aR)-3a-[(1-acetylpiperidin-4-yl)carbamoylamino]-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(=O)N1CCC(NC(=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)CC1
• InChI: InChI=1S/C43H67N3O7/c1-25(2)34-29(48)23-43(45-37(52)44-27-15-21-46(22-16-27)26(3)47)20-19-41(9)28(35(34)43)11-12-31-40(8)17-14-32(53-33(49)24-38(4,5)36(50)51)39(6,7)30(40)13-18-42(31,41)10/h25,27,30-32,34H,11-24H2,1-10H3,(H,50,51)(H2,44,45,52)/t30?,31?,32-,34?,40-,41+,42+,43+/m0/s1
• InChIKey: VFOVOZCZHDGEHO-WPXGACAMSA-N
• XLogP: 7.44
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.02
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	3
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,9S,11aR)-3a-[(1-acetylpiperidin-4-yl)carbamoylamino]-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,9S,11aR)-3a-[(1-acetylpiperidin-4-yl)carbamoylamino]-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 123439325) is 4-[[(3aR,5aS,5bR,9S,11aR)-3a-[(1-acetylpiperidin-4-yl)carbamoylamino]-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,9S,11aR)-3a-[(1-acetylpiperidin-4-yl)carbamoylamino]-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,9S,11aR)-3a-[(1-acetylpiperidin-4-yl)carbamoylamino]-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(=O)N1CCC(NC(=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)CC1.

What is the InChIKey of 4-[[(3aR,5aS,5bR,9S,11aR)-3a-[(1-acetylpiperidin-4-yl)carbamoylamino]-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 VFOVOZCZHDGEHO-WPXGACAMSA-N. The full InChI is InChI=1S/C43H67N3O7/c1-25(2)34-29(48)23-43(45-37(52)44-27-15-21-46(22-16-27)26(3)47)20-19-41(9)28(35(34)43)11-12-31-40(8)17-14-32(53-33(49)24-38(4,5)36(50)51)39(6,7)30(40)13-18-42(31,41)10/h25,27,30-32,34H,11-24H2,1-10H3,(H,50,51)(H2,44,45,52)/t30?,31?,32-,34?,40-,41+,42+,43+/m0/s1.

What are the key properties of 4-[[(3aR,5aS,5bR,9S,11aR)-3a-[(1-acetylpiperidin-4-yl)carbamoylamino]-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,9S,11aR)-3a-[(1-acetylpiperidin-4-yl)carbamoylamino]-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 738.02 g/mol, XLogP of 7.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aS,5bR,9S,11aR)-3a-[(1-acetylpiperidin-4-yl)carbamoylamino]-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 123439325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).