4-[[(3aR,5aS,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(2-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C43H62ClNO6 — CID 130396785

About 4-[[(3aR,5aS,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(2-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(3aR,5aS,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(2-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 130396785) has the molecular formula C43H62ClNO6 and a molecular weight of 724.42 g/mol. Its IUPAC name is 4-[[(3aR,5aS,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(2-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,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-[[(3aR,5aS,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(2-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 130396785
• Molecular Formula: C43H62ClNO6
• Molecular Weight: 724.42 g/mol
• Exact Mass: 723.43
• IUPAC Name: 4-[[(3aR,5aS,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(2-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,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=C2[C@H]3CCC4[C@@H](CCC5C(C)(C)[C@@H](OC(=O)CC(C)(C)C(=O)O)CC[C@]45C)[C@]3(C)CC[C@@]2([C@H](O)CNCc2ccccc2Cl)CC1=O
• InChI: InChI=1S/C43H62ClNO6/c1-25(2)36-31(46)21-43(33(47)24-45-23-26-11-9-10-12-30(26)44)20-19-41(7)27-15-16-32-40(5,6)34(51-35(48)22-39(3,4)38(49)50)17-18-42(32,8)28(27)13-14-29(41)37(36)43/h9-12,25,27-29,32-34,45,47H,13-24H2,1-8H3,(H,49,50)/t27-,28?,29-,32?,33-,34+,41+,42-,43+/m1/s1
• InChIKey: UTBAGFQUKCGKCO-HAGBBPRGSA-N
• XLogP: 8.79
• TPSA: 112.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.42
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aS,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(2-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,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-[[(3aR,5aS,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(2-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 130396785) is 4-[[(3aR,5aS,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(2-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,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-[[(3aR,5aS,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(2-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,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-[[(3aR,5aS,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(2-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,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=C2[C@H]3CCC4[C@@H](CCC5C(C)(C)[C@@H](OC(=O)CC(C)(C)C(=O)O)CC[C@]45C)[C@]3(C)CC[C@@]2([C@H](O)CNCc2ccccc2Cl)CC1=O.

What is the InChIKey of 4-[[(3aR,5aS,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(2-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,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 UTBAGFQUKCGKCO-HAGBBPRGSA-N. The full InChI is InChI=1S/C43H62ClNO6/c1-25(2)36-31(46)21-43(33(47)24-45-23-26-11-9-10-12-30(26)44)20-19-41(7)27-15-16-32-40(5,6)34(51-35(48)22-39(3,4)38(49)50)17-18-42(32,8)28(27)13-14-29(41)37(36)43/h9-12,25,27-29,32-34,45,47H,13-24H2,1-8H3,(H,49,50)/t27-,28?,29-,32?,33-,34+,41+,42-,43+/m1/s1.

What are the key properties of 4-[[(3aR,5aS,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(2-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(3aR,5aS,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(2-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,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 724.42 g/mol, XLogP of 8.79, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aS,5bR,9S,11aR,13aS)-3a-[(1S)-2-[(2-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,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 130396785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).