4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[acetyl(benzyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C46H67NO7 — CID 130397102

About 4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[acetyl(benzyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[acetyl(benzyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 130397102) has the molecular formula C46H67NO7 and a molecular weight of 746.04 g/mol. Its IUPAC name is 4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[acetyl(benzyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[acetyl(benzyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 130397102
• Molecular Formula: C46H67NO7
• Molecular Weight: 746.04 g/mol
• Exact Mass: 745.49
• IUPAC Name: 4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[acetyl(benzyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC(=O)N(Cc1ccccc1)CC(O)C12CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@H]5CC[C@]43C)C1=C(C(C)C)C(=O)C2
• InChI: InChI=1S/C46H67NO7/c1-28(2)38-32(49)24-46(35(50)27-47(29(3)48)26-30-14-12-11-13-15-30)23-22-44(9)31(39(38)46)16-17-34-43(8)20-19-36(54-37(51)25-41(4,5)40(52)53)42(6,7)33(43)18-21-45(34,44)10/h11-15,28,31,33-36,50H,16-27H2,1-10H3,(H,52,53)/t31-,33-,34-,35?,36+,43+,44-,45-,46?/m1/s1
• InChIKey: MQADDLJZZIBRGH-BDLQXMAISA-N
• XLogP: 8.79
• TPSA: 121.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.04
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[acetyl(benzyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[acetyl(benzyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 130397102) is 4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[acetyl(benzyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[acetyl(benzyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[acetyl(benzyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(=O)N(Cc1ccccc1)CC(O)C12CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@H]5CC[C@]43C)C1=C(C(C)C)C(=O)C2.

What is the InChIKey of 4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[acetyl(benzyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is MQADDLJZZIBRGH-BDLQXMAISA-N. The full InChI is InChI=1S/C46H67NO7/c1-28(2)38-32(49)24-46(35(50)27-47(29(3)48)26-30-14-12-11-13-15-30)23-22-44(9)31(39(38)46)16-17-34-43(8)20-19-36(54-37(51)25-41(4,5)40(52)53)42(6,7)33(43)18-21-45(34,44)10/h11-15,28,31,33-36,50H,16-27H2,1-10H3,(H,52,53)/t31-,33-,34-,35?,36+,43+,44-,45-,46?/m1/s1.

What are the key properties of 4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[acetyl(benzyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[acetyl(benzyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 746.04 g/mol, XLogP of 8.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[2-[acetyl(benzyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 130397102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).