4-[[3a-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-oxoacetyl]-5a-ethenyl-5b,8,8,11a-tetramethyl-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

C47H62ClNO7 — CID 123778205

About 4-[[3a-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-oxoacetyl]-5a-ethenyl-5b,8,8,11a-tetramethyl-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-[[3a-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-oxoacetyl]-5a-ethenyl-5b,8,8,11a-tetramethyl-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 123778205) has the molecular formula C47H62ClNO7 and a molecular weight of 788.47 g/mol. Its IUPAC name is 4-[[3a-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-oxoacetyl]-5a-ethenyl-5b,8,8,11a-tetramethyl-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-[[3a-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-oxoacetyl]-5a-ethenyl-5b,8,8,11a-tetramethyl-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: 123778205
• Molecular Formula: C47H62ClNO7
• Molecular Weight: 788.47 g/mol
• Exact Mass: 787.42
• IUPAC Name: 4-[[3a-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-oxoacetyl]-5a-ethenyl-5b,8,8,11a-tetramethyl-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: C=CC12CCC3(C(=O)C(=O)NC4(c5ccc(Cl)cc5)CC4)CC(=O)C(C(C)C)=C3C1CCC1C3(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C3CCC12C
• InChI: InChI=1S/C47H62ClNO7/c1-10-46-22-21-45(38(52)39(53)49-47(23-24-47)28-11-13-29(48)14-12-28)25-31(50)36(27(2)3)37(45)30(46)15-16-33-43(8)19-18-34(56-35(51)26-41(4,5)40(54)55)42(6,7)32(43)17-20-44(33,46)9/h10-14,27,30,32-34H,1,15-26H2,2-9H3,(H,49,53)(H,54,55)
• InChIKey: PWIAGDCIGPUFGZ-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 126.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.47
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3a-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-oxoacetyl]-5a-ethenyl-5b,8,8,11a-tetramethyl-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-[[3a-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-oxoacetyl]-5a-ethenyl-5b,8,8,11a-tetramethyl-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 123778205) is 4-[[3a-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-oxoacetyl]-5a-ethenyl-5b,8,8,11a-tetramethyl-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-[[3a-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-oxoacetyl]-5a-ethenyl-5b,8,8,11a-tetramethyl-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-[[3a-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-oxoacetyl]-5a-ethenyl-5b,8,8,11a-tetramethyl-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 C=CC12CCC3(C(=O)C(=O)NC4(c5ccc(Cl)cc5)CC4)CC(=O)C(C(C)C)=C3C1CCC1C3(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C3CCC12C.

What is the InChIKey of 4-[[3a-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-oxoacetyl]-5a-ethenyl-5b,8,8,11a-tetramethyl-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 PWIAGDCIGPUFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H62ClNO7/c1-10-46-22-21-45(38(52)39(53)49-47(23-24-47)28-11-13-29(48)14-12-28)25-31(50)36(27(2)3)37(45)30(46)15-16-33-43(8)19-18-34(56-35(51)26-41(4,5)40(54)55)42(6,7)32(43)17-20-44(33,46)9/h10-14,27,30,32-34H,1,15-26H2,2-9H3,(H,49,53)(H,54,55).

What are the key properties of 4-[[3a-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-oxoacetyl]-5a-ethenyl-5b,8,8,11a-tetramethyl-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-[[3a-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-oxoacetyl]-5a-ethenyl-5b,8,8,11a-tetramethyl-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 788.47 g/mol, XLogP of 9.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3a-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-oxoacetyl]-5a-ethenyl-5b,8,8,11a-tetramethyl-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 123778205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).