4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]ethyl]-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

C49H72ClNO8 — CID 118287393

About 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]ethyl]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]ethyl]-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 118287393) has the molecular formula C49H72ClNO8 and a molecular weight of 838.57 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]ethyl]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]ethyl]-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: 118287393
• Molecular Formula: C49H72ClNO8
• Molecular Weight: 838.57 g/mol
• Exact Mass: 837.49
• IUPAC Name: 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]ethyl]-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: COCCN(Cc1ccc(Cl)cc1)C[C@H](OC(C)=O)[C@@]12CC[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/C49H72ClNO8/c1-30(2)41-35(53)26-49(39(58-31(3)52)29-51(24-25-57-11)28-32-12-14-33(50)15-13-32)23-22-47(9)34(42(41)49)16-17-37-46(8)20-19-38(59-40(54)27-44(4,5)43(55)56)45(6,7)36(46)18-21-48(37,47)10/h12-15,30,34,36-39H,16-29H2,1-11H3,(H,55,56)/t34-,36+,37-,38+,39+,46+,47-,48-,49+/m1/s1
• InChIKey: PFQYSTYIJNLWAA-XHVZIQPFSA-N
• XLogP: 10.11
• TPSA: 119.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.57
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]ethyl]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]ethyl]-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 118287393) is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]ethyl]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]ethyl]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]ethyl]-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 COCCN(Cc1ccc(Cl)cc1)C[C@H](OC(C)=O)[C@@]12CC[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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]ethyl]-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 PFQYSTYIJNLWAA-XHVZIQPFSA-N. The full InChI is InChI=1S/C49H72ClNO8/c1-30(2)41-35(53)26-49(39(58-31(3)52)29-51(24-25-57-11)28-32-12-14-33(50)15-13-32)23-22-47(9)34(42(41)49)16-17-37-46(8)20-19-38(59-40(54)27-44(4,5)43(55)56)45(6,7)36(46)18-21-48(37,47)10/h12-15,30,34,36-39H,16-29H2,1-11H3,(H,55,56)/t34-,36+,37-,38+,39+,46+,47-,48-,49+/m1/s1.

What are the key properties of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]ethyl]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]ethyl]-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 838.57 g/mol, XLogP of 10.11, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]ethyl]-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 118287393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).