4-[[3a-[3-(4-chloroanilino)-3-oxoprop-1-enyl]-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

C44H60ClNO6 — CID 123160089

About 4-[[3a-[3-(4-chloroanilino)-3-oxoprop-1-enyl]-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-[[3a-[3-(4-chloroanilino)-3-oxoprop-1-enyl]-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 123160089) has the molecular formula C44H60ClNO6 and a molecular weight of 734.42 g/mol. Its IUPAC name is 4-[[3a-[3-(4-chloroanilino)-3-oxoprop-1-enyl]-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-[[3a-[3-(4-chloroanilino)-3-oxoprop-1-enyl]-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: 123160089
• Molecular Formula: C44H60ClNO6
• Molecular Weight: 734.42 g/mol
• Exact Mass: 733.41
• IUPAC Name: 4-[[3a-[3-(4-chloroanilino)-3-oxoprop-1-enyl]-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=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC4(C)C3(C)CCC2(C=CC(=O)Nc2ccc(Cl)cc2)CC1=O
• InChI: InChI=1S/C44H60ClNO6/c1-26(2)36-30(47)24-44(21-18-34(48)46-28-12-10-27(45)11-13-28)23-22-42(8)29(37(36)44)14-15-32-41(7)19-17-33(52-35(49)25-39(3,4)38(50)51)40(5,6)31(41)16-20-43(32,42)9/h10-13,18,21,26,29,31-33H,14-17,19-20,22-25H2,1-9H3,(H,46,48)(H,50,51)
• InChIKey: PKUSEKSGCJJYDN-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 109.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.42
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3a-[3-(4-chloroanilino)-3-oxoprop-1-enyl]-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-[[3a-[3-(4-chloroanilino)-3-oxoprop-1-enyl]-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 123160089) is 4-[[3a-[3-(4-chloroanilino)-3-oxoprop-1-enyl]-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-[[3a-[3-(4-chloroanilino)-3-oxoprop-1-enyl]-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-[[3a-[3-(4-chloroanilino)-3-oxoprop-1-enyl]-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=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC4(C)C3(C)CCC2(C=CC(=O)Nc2ccc(Cl)cc2)CC1=O.

What is the InChIKey of 4-[[3a-[3-(4-chloroanilino)-3-oxoprop-1-enyl]-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 PKUSEKSGCJJYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60ClNO6/c1-26(2)36-30(47)24-44(21-18-34(48)46-28-12-10-27(45)11-13-28)23-22-42(8)29(37(36)44)14-15-32-41(7)19-17-33(52-35(49)25-39(3,4)38(50)51)40(5,6)31(41)16-20-43(32,42)9/h10-13,18,21,26,29,31-33H,14-17,19-20,22-25H2,1-9H3,(H,46,48)(H,50,51).

What are the key properties of 4-[[3a-[3-(4-chloroanilino)-3-oxoprop-1-enyl]-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-[[3a-[3-(4-chloroanilino)-3-oxoprop-1-enyl]-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 734.42 g/mol, XLogP of 10.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3a-[3-(4-chloroanilino)-3-oxoprop-1-enyl]-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 123160089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).