(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one

C43H59ClO3 — CID 158068898

About (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one

(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one (PubChem CID 158068898) has the molecular formula C43H59ClO3 and a molecular weight of 659.39 g/mol. Its IUPAC name is (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one.

Molecular Properties

• Compound Name: (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one
• PubChem CID: 158068898
• Molecular Formula: C43H59ClO3
• Molecular Weight: 659.39 g/mol
• Exact Mass: 658.42
• IUPAC Name: (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one
• SMILES: C/C(=C\[C@@]12CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)C1=C(C(C)C)C(=O)C2)C(=O)CC1(c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C43H59ClO3/c1-26(2)36-32(46)25-43(23-27(3)31(45)24-42(21-22-42)28-9-11-29(44)12-10-28)20-19-40(7)30(37(36)43)13-14-34-39(6)17-16-35(47)38(4,5)33(39)15-18-41(34,40)8/h9-12,23,26,30,33-35,47H,13-22,24-25H2,1-8H3/b27-23+/t30-,33+,34-,35+,39+,40-,41-,43-/m1/s1
• InChIKey: NNWURTUWPRSAKK-PEAYLHOISA-N
• XLogP: 10.62
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.39
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one?

The IUPAC name of (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one (CID 158068898) is (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one.

What is the SMILES notation for (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one?

The canonical SMILES for (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one is C/C(=C\[C@@]12CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)C1=C(C(C)C)C(=O)C2)C(=O)CC1(c2ccc(Cl)cc2)CC1.

What is the InChIKey of (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one?

The InChIKey is NNWURTUWPRSAKK-PEAYLHOISA-N. The full InChI is InChI=1S/C43H59ClO3/c1-26(2)36-32(46)25-43(23-27(3)31(45)24-42(21-22-42)28-9-11-29(44)12-10-28)20-19-40(7)30(37(36)43)13-14-34-39(6)17-16-35(47)38(4,5)33(39)15-18-41(34,40)8/h9-12,23,26,30,33-35,47H,13-22,24-25H2,1-8H3/b27-23+/t30-,33+,34-,35+,39+,40-,41-,43-/m1/s1.

What are the key properties of (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one?

(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one has a molecular weight of 659.39 g/mol, XLogP of 10.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-chlorophenyl)cyclopropyl]-2-methyl-3-oxobut-1-enyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one is sourced from PubChem (CID 158068898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).