4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(3-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-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

C49H67ClO6 — CID 159623993

About 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(3-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(3-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-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 159623993) has the molecular formula C49H67ClO6 and a molecular weight of 787.52 g/mol. Its IUPAC name is 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(3-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(3-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-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: 159623993
• Molecular Formula: C49H67ClO6
• Molecular Weight: 787.52 g/mol
• Exact Mass: 786.46
• IUPAC Name: 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(3-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-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: C/C(=C\[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)C(=O)CC1(c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C49H67ClO6/c1-29(2)40-35(52)27-49(25-30(3)34(51)26-48(22-23-48)31-12-11-13-32(50)24-31)21-20-46(9)33(41(40)49)14-15-37-45(8)18-17-38(56-39(53)28-43(4,5)42(54)55)44(6,7)36(45)16-19-47(37,46)10/h11-13,24-25,29,33,36-38H,14-23,26-28H2,1-10H3,(H,54,55)/b30-25+/t33-,36+,37-,38+,45+,46-,47-,49-/m1/s1
• InChIKey: MOGFBXYFUPDMTQ-BBZLEMOQSA-N
• XLogP: 11.67
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.52
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(3-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(3-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-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 159623993) is 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(3-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(3-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(3-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-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 C/C(=C\[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)C(=O)CC1(c2cccc(Cl)c2)CC1.

What is the InChIKey of 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(3-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-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 MOGFBXYFUPDMTQ-BBZLEMOQSA-N. The full InChI is InChI=1S/C49H67ClO6/c1-29(2)40-35(52)27-49(25-30(3)34(51)26-48(22-23-48)31-12-11-13-32(50)24-31)21-20-46(9)33(41(40)49)14-15-37-45(8)18-17-38(56-39(53)28-43(4,5)42(54)55)44(6,7)36(45)16-19-47(37,46)10/h11-13,24-25,29,33,36-38H,14-23,26-28H2,1-10H3,(H,54,55)/b30-25+/t33-,36+,37-,38+,45+,46-,47-,49-/m1/s1.

What are the key properties of 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(3-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(3-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-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 787.52 g/mol, XLogP of 11.67, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(3-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-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 159623993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).