4-[3a-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C47H61ClN2O4 — CID 126737580

About 4-[3a-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[3a-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 126737580) has the molecular formula C47H61ClN2O4 and a molecular weight of 753.47 g/mol. Its IUPAC name is 4-[3a-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3a-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• PubChem CID: 126737580
• Molecular Formula: C47H61ClN2O4
• Molecular Weight: 753.47 g/mol
• Exact Mass: 752.43
• IUPAC Name: 4-[3a-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• SMILES: CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(c6ccc(C(=O)O)cc6)=CCC54C)C3CCC2(C(=O)N(CCN(C)C)Cc2ccc(Cl)cc2)CC1=O
• InChI: InChI=1S/C47H61ClN2O4/c1-29(2)40-37(51)27-47(43(54)50(26-25-49(7)8)28-30-9-15-33(48)16-10-30)24-20-36-34(41(40)47)17-18-39-45(36,5)23-21-38-44(3,4)35(19-22-46(38,39)6)31-11-13-32(14-12-31)42(52)53/h9-16,19,29,34,36,38-39H,17-18,20-28H2,1-8H3,(H,52,53)
• InChIKey: BYGULMUQMDOZPO-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.47
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[3a-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The IUPAC name of 4-[3a-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 126737580) is 4-[3a-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

What is the SMILES notation for 4-[3a-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The canonical SMILES for 4-[3a-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(c6ccc(C(=O)O)cc6)=CCC54C)C3CCC2(C(=O)N(CCN(C)C)Cc2ccc(Cl)cc2)CC1=O.

What is the InChIKey of 4-[3a-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The InChIKey is BYGULMUQMDOZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61ClN2O4/c1-29(2)40-37(51)27-47(43(54)50(26-25-49(7)8)28-30-9-15-33(48)16-10-30)24-20-36-34(41(40)47)17-18-39-45(36,5)23-21-38-44(3,4)35(19-22-46(38,39)6)31-11-13-32(14-12-31)42(52)53/h9-16,19,29,34,36,38-39H,17-18,20-28H2,1-8H3,(H,52,53).

What are the key properties of 4-[3a-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

4-[3a-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 753.47 g/mol, XLogP of 10.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3a-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 126737580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).