4-[[3a-[2-[(4-chlorophenyl)methyl-[3-(dimethylamino)propyl]amino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid

C48H73ClN2O6 — CID 144647782

About 4-[[3a-[2-[(4-chlorophenyl)methyl-[3-(dimethylamino)propyl]amino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[3a-[2-[(4-chlorophenyl)methyl-[3-(dimethylamino)propyl]amino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 144647782) has the molecular formula C48H73ClN2O6 and a molecular weight of 809.57 g/mol. Its IUPAC name is 4-[[3a-[2-[(4-chlorophenyl)methyl-[3-(dimethylamino)propyl]amino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3a-[2-[(4-chlorophenyl)methyl-[3-(dimethylamino)propyl]amino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 144647782
• Molecular Formula: C48H73ClN2O6
• Molecular Weight: 809.57 g/mol
• Exact Mass: 808.52
• IUPAC Name: 4-[[3a-[2-[(4-chlorophenyl)methyl-[3-(dimethylamino)propyl]amino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(OC(=O)CC(C)(C)C(=O)O)CCC54C)C3CCC2(C(O)CN(CCCN(C)C)Cc2ccc(Cl)cc2)CC1=O
• InChI: InChI=1S/C48H73ClN2O6/c1-30(2)41-35(52)26-48(38(53)29-51(25-11-24-50(9)10)28-31-12-14-32(49)15-13-31)23-18-34-33(42(41)48)16-17-37-46(34,7)21-19-36-45(5,6)39(20-22-47(36,37)8)57-40(54)27-44(3,4)43(55)56/h12-15,30,33-34,36-39,53H,11,16-29H2,1-10H3,(H,55,56)
• InChIKey: VILUGWYPAIZCKL-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.57
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[3a-[2-[(4-chlorophenyl)methyl-[3-(dimethylamino)propyl]amino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[3a-[2-[(4-chlorophenyl)methyl-[3-(dimethylamino)propyl]amino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 144647782) is 4-[[3a-[2-[(4-chlorophenyl)methyl-[3-(dimethylamino)propyl]amino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[3a-[2-[(4-chlorophenyl)methyl-[3-(dimethylamino)propyl]amino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[3a-[2-[(4-chlorophenyl)methyl-[3-(dimethylamino)propyl]amino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(OC(=O)CC(C)(C)C(=O)O)CCC54C)C3CCC2(C(O)CN(CCCN(C)C)Cc2ccc(Cl)cc2)CC1=O.

What is the InChIKey of 4-[[3a-[2-[(4-chlorophenyl)methyl-[3-(dimethylamino)propyl]amino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is VILUGWYPAIZCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H73ClN2O6/c1-30(2)41-35(52)26-48(38(53)29-51(25-11-24-50(9)10)28-31-12-14-32(49)15-13-31)23-18-34-33(42(41)48)16-17-37-46(34,7)21-19-36-45(5,6)39(20-22-47(36,37)8)57-40(54)27-44(3,4)43(55)56/h12-15,30,33-34,36-39,53H,11,16-29H2,1-10H3,(H,55,56).

What are the key properties of 4-[[3a-[2-[(4-chlorophenyl)methyl-[3-(dimethylamino)propyl]amino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[3a-[2-[(4-chlorophenyl)methyl-[3-(dimethylamino)propyl]amino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 809.57 g/mol, XLogP of 9.46, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3a-[2-[(4-chlorophenyl)methyl-[3-(dimethylamino)propyl]amino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 144647782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).