3-[2-[3a-[2-[[2-[(4-chlorobenzoyl)amino]-1-fluoroethyl]amino]-2-oxoethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid

C47H64ClFN2O6 — CID 145344597

About 3-[2-[3a-[2-[[2-[(4-chlorobenzoyl)amino]-1-fluoroethyl]amino]-2-oxoethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid

3-[2-[3a-[2-[[2-[(4-chlorobenzoyl)amino]-1-fluoroethyl]amino]-2-oxoethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid (PubChem CID 145344597) has the molecular formula C47H64ClFN2O6 and a molecular weight of 807.49 g/mol. Its IUPAC name is 3-[2-[3a-[2-[[2-[(4-chlorobenzoyl)amino]-1-fluoroethyl]amino]-2-oxoethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[3a-[2-[[2-[(4-chlorobenzoyl)amino]-1-fluoroethyl]amino]-2-oxoethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
• PubChem CID: 145344597
• Molecular Formula: C47H64ClFN2O6
• Molecular Weight: 807.49 g/mol
• Exact Mass: 806.44
• IUPAC Name: 3-[2-[3a-[2-[[2-[(4-chlorobenzoyl)amino]-1-fluoroethyl]amino]-2-oxoethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
• SMILES: CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC54C)C3CCC2(CC(=O)NC(F)CNC(=O)c2ccc(Cl)cc2)CC1=O
• InChI: InChI=1S/C47H64ClFN2O6/c1-25(2)40-35(53)22-47(23-39(54)51-38(49)24-50-42(55)27-8-10-29(48)11-9-27)19-15-33-30(41(40)47)12-13-37-45(33,6)18-16-36-44(4,5)28(14-17-46(36,37)7)20-34(52)31-21-32(26(31)3)43(56)57/h8-11,25-26,28,30-33,36-38H,12-24H2,1-7H3,(H,50,55)(H,51,54)(H,56,57)
• InChIKey: MASHKDZHPHWZGI-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 129.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.49
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3a-[2-[[2-[(4-chlorobenzoyl)amino]-1-fluoroethyl]amino]-2-oxoethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[2-[3a-[2-[[2-[(4-chlorobenzoyl)amino]-1-fluoroethyl]amino]-2-oxoethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid (CID 145344597) is 3-[2-[3a-[2-[[2-[(4-chlorobenzoyl)amino]-1-fluoroethyl]amino]-2-oxoethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[2-[3a-[2-[[2-[(4-chlorobenzoyl)amino]-1-fluoroethyl]amino]-2-oxoethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[2-[3a-[2-[[2-[(4-chlorobenzoyl)amino]-1-fluoroethyl]amino]-2-oxoethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid is CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC54C)C3CCC2(CC(=O)NC(F)CNC(=O)c2ccc(Cl)cc2)CC1=O.

What is the InChIKey of 3-[2-[3a-[2-[[2-[(4-chlorobenzoyl)amino]-1-fluoroethyl]amino]-2-oxoethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?

The InChIKey is MASHKDZHPHWZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H64ClFN2O6/c1-25(2)40-35(53)22-47(23-39(54)51-38(49)24-50-42(55)27-8-10-29(48)11-9-27)19-15-33-30(41(40)47)12-13-37-45(33,6)18-16-36-44(4,5)28(14-17-46(36,37)7)20-34(52)31-21-32(26(31)3)43(56)57/h8-11,25-26,28,30-33,36-38H,12-24H2,1-7H3,(H,50,55)(H,51,54)(H,56,57).

What are the key properties of 3-[2-[3a-[2-[[2-[(4-chlorobenzoyl)amino]-1-fluoroethyl]amino]-2-oxoethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?

3-[2-[3a-[2-[[2-[(4-chlorobenzoyl)amino]-1-fluoroethyl]amino]-2-oxoethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid has a molecular weight of 807.49 g/mol, XLogP of 9.39, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3a-[2-[[2-[(4-chlorobenzoyl)amino]-1-fluoroethyl]amino]-2-oxoethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 145344597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).