4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-(3-methoxypropyl)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

C48H72ClNO7 — CID 130396820

About 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-(3-methoxypropyl)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,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-(3-methoxypropyl)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 130396820) has the molecular formula C48H72ClNO7 and a molecular weight of 810.56 g/mol. Its IUPAC name is 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-(3-methoxypropyl)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,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-(3-methoxypropyl)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: 130396820
• Molecular Formula: C48H72ClNO7
• Molecular Weight: 810.56 g/mol
• Exact Mass: 809.50
• IUPAC Name: 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-(3-methoxypropyl)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: COCCCN(Cc1ccc(Cl)cc1)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/C48H72ClNO7/c1-30(2)40-34(51)26-48(37(52)29-50(24-11-25-56-10)28-31-12-14-32(49)15-13-31)23-22-46(8)33(41(40)48)16-17-36-45(7)20-19-38(57-39(53)27-43(3,4)42(54)55)44(5,6)35(45)18-21-47(36,46)9/h12-15,30,33,35-38,52H,11,16-29H2,1-10H3,(H,54,55)/t33-,35+,36-,37?,38+,45+,46-,47-,48?/m1/s1
• InChIKey: RLANOUQAOAWEHQ-LFMYVWEZSA-N
• XLogP: 9.93
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.56
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-(3-methoxypropyl)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,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-(3-methoxypropyl)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 130396820) is 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-(3-methoxypropyl)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,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-(3-methoxypropyl)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,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-(3-methoxypropyl)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 COCCCN(Cc1ccc(Cl)cc1)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,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-(3-methoxypropyl)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 RLANOUQAOAWEHQ-LFMYVWEZSA-N. The full InChI is InChI=1S/C48H72ClNO7/c1-30(2)40-34(51)26-48(37(52)29-50(24-11-25-56-10)28-31-12-14-32(49)15-13-31)23-22-46(8)33(41(40)48)16-17-36-45(7)20-19-38(57-39(53)27-43(3,4)42(54)55)44(5,6)35(45)18-21-47(36,46)9/h12-15,30,33,35-38,52H,11,16-29H2,1-10H3,(H,54,55)/t33-,35+,36-,37?,38+,45+,46-,47-,48?/m1/s1.

What are the key properties of 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-(3-methoxypropyl)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,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-(3-methoxypropyl)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 810.56 g/mol, XLogP of 9.93, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-(3-methoxypropyl)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 130396820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).