4-[[3a-[2-[2-(dimethylamino)ethyl-(2-phenylethyl)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

C48H74N2O6 — CID 144647698

About 4-[[3a-[2-[2-(dimethylamino)ethyl-(2-phenylethyl)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-[2-(dimethylamino)ethyl-(2-phenylethyl)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 144647698) has the molecular formula C48H74N2O6 and a molecular weight of 775.13 g/mol. Its IUPAC name is 4-[[3a-[2-[2-(dimethylamino)ethyl-(2-phenylethyl)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-[2-(dimethylamino)ethyl-(2-phenylethyl)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: 144647698
• Molecular Formula: C48H74N2O6
• Molecular Weight: 775.13 g/mol
• Exact Mass: 774.55
• IUPAC Name: 4-[[3a-[2-[2-(dimethylamino)ethyl-(2-phenylethyl)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(CCc2ccccc2)CCN(C)C)CC1=O
• InChI: InChI=1S/C48H74N2O6/c1-31(2)41-35(51)28-48(38(52)30-50(27-26-49(9)10)25-21-32-14-12-11-13-15-32)24-18-34-33(42(41)48)16-17-37-46(34,7)22-19-36-45(5,6)39(20-23-47(36,37)8)56-40(53)29-44(3,4)43(54)55/h11-15,31,33-34,36-39,52H,16-30H2,1-10H3,(H,54,55)
• InChIKey: VVVYOWPWJYJZCY-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.13
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[3a-[2-[2-(dimethylamino)ethyl-(2-phenylethyl)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-[2-(dimethylamino)ethyl-(2-phenylethyl)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 144647698) is 4-[[3a-[2-[2-(dimethylamino)ethyl-(2-phenylethyl)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-[2-(dimethylamino)ethyl-(2-phenylethyl)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-[2-(dimethylamino)ethyl-(2-phenylethyl)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(CCc2ccccc2)CCN(C)C)CC1=O.

What is the InChIKey of 4-[[3a-[2-[2-(dimethylamino)ethyl-(2-phenylethyl)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 VVVYOWPWJYJZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H74N2O6/c1-31(2)41-35(51)28-48(38(52)30-50(27-26-49(9)10)25-21-32-14-12-11-13-15-32)24-18-34-33(42(41)48)16-17-37-46(34,7)22-19-36-45(5,6)39(20-23-47(36,37)8)56-40(53)29-44(3,4)43(54)55/h11-15,31,33-34,36-39,52H,16-30H2,1-10H3,(H,54,55).

What are the key properties of 4-[[3a-[2-[2-(dimethylamino)ethyl-(2-phenylethyl)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-[2-(dimethylamino)ethyl-(2-phenylethyl)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 775.13 g/mol, XLogP of 8.46, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3a-[2-[2-(dimethylamino)ethyl-(2-phenylethyl)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 144647698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).