4-[[3a-[3-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C49H68ClNO6 — CID 123374712

About 4-[[3a-[3-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[3a-[3-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 123374712) has the molecular formula C49H68ClNO6 and a molecular weight of 802.54 g/mol. Its IUPAC name is 4-[[3a-[3-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3a-[3-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 123374712
• Molecular Formula: C49H68ClNO6
• Molecular Weight: 802.54 g/mol
• Exact Mass: 801.47
• IUPAC Name: 4-[[3a-[3-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC(=CC12CCC3(C)C(CCC4C3(C)CCC3(C)C(C)(C)C(OC(=O)CC(C)(C)C(=O)O)CCC43C)C1=C(C(C)C)C(=O)C2)C(=O)NC1(c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C49H68ClNO6/c1-29(2)38-34(52)27-48(26-30(3)40(54)51-49(24-25-49)31-12-14-32(50)15-13-31)23-21-44(8)33(39(38)48)16-17-35-45(44,9)20-22-47(11)43(6,7)36(18-19-46(35,47)10)57-37(53)28-42(4,5)41(55)56/h12-15,26,29,33,35-36H,16-25,27-28H2,1-11H3,(H,51,54)(H,55,56)
• InChIKey: ICRCEECTCPMRQF-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 109.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.54
LogP ≤ 5	11.18
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-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[3a-[3-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 123374712) is 4-[[3a-[3-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[3a-[3-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[3a-[3-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(=CC12CCC3(C)C(CCC4C3(C)CCC3(C)C(C)(C)C(OC(=O)CC(C)(C)C(=O)O)CCC43C)C1=C(C(C)C)C(=O)C2)C(=O)NC1(c2ccc(Cl)cc2)CC1.

What is the InChIKey of 4-[[3a-[3-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is ICRCEECTCPMRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H68ClNO6/c1-29(2)38-34(52)27-48(26-30(3)40(54)51-49(24-25-49)31-12-14-32(50)15-13-31)23-21-44(8)33(39(38)48)16-17-35-45(44,9)20-22-47(11)43(6,7)36(18-19-46(35,47)10)57-37(53)28-42(4,5)41(55)56/h12-15,26,29,33,35-36H,16-25,27-28H2,1-11H3,(H,51,54)(H,55,56).

What are the key properties of 4-[[3a-[3-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[3a-[3-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 802.54 g/mol, XLogP of 11.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3a-[3-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 123374712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).