4-[[3a-[2-[(2-aminoacetyl)-benzylamino]ethyl]-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

C45H66N2O6 — CID 144647554

About 4-[[3a-[2-[(2-aminoacetyl)-benzylamino]ethyl]-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-aminoacetyl)-benzylamino]ethyl]-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 144647554) has the molecular formula C45H66N2O6 and a molecular weight of 731.03 g/mol. Its IUPAC name is 4-[[3a-[2-[(2-aminoacetyl)-benzylamino]ethyl]-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-aminoacetyl)-benzylamino]ethyl]-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: 144647554
• Molecular Formula: C45H66N2O6
• Molecular Weight: 731.03 g/mol
• Exact Mass: 730.49
• IUPAC Name: 4-[[3a-[2-[(2-aminoacetyl)-benzylamino]ethyl]-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(CCN(Cc2ccccc2)C(=O)CN)CC1=O
• InChI: InChI=1S/C45H66N2O6/c1-28(2)38-32(48)24-45(22-23-47(36(49)26-46)27-29-12-10-9-11-13-29)21-16-31-30(39(38)45)14-15-34-43(31,7)19-17-33-42(5,6)35(18-20-44(33,34)8)53-37(50)25-41(3,4)40(51)52/h9-13,28,30-31,33-35H,14-27,46H2,1-8H3,(H,51,52)
• InChIKey: JHHXAJKZVFZTTN-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 127.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.03
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[3a-[2-[(2-aminoacetyl)-benzylamino]ethyl]-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-aminoacetyl)-benzylamino]ethyl]-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 144647554) is 4-[[3a-[2-[(2-aminoacetyl)-benzylamino]ethyl]-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-aminoacetyl)-benzylamino]ethyl]-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-aminoacetyl)-benzylamino]ethyl]-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(CCN(Cc2ccccc2)C(=O)CN)CC1=O.

What is the InChIKey of 4-[[3a-[2-[(2-aminoacetyl)-benzylamino]ethyl]-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 JHHXAJKZVFZTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66N2O6/c1-28(2)38-32(48)24-45(22-23-47(36(49)26-46)27-29-12-10-9-11-13-29)21-16-31-30(39(38)45)14-15-34-43(31,7)19-17-33-42(5,6)35(18-20-44(33,34)8)53-37(50)25-41(3,4)40(51)52/h9-13,28,30-31,33-35H,14-27,46H2,1-8H3,(H,51,52).

What are the key properties of 4-[[3a-[2-[(2-aminoacetyl)-benzylamino]ethyl]-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-aminoacetyl)-benzylamino]ethyl]-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 731.03 g/mol, XLogP of 8.37, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3a-[2-[(2-aminoacetyl)-benzylamino]ethyl]-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 144647554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).