4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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

C102H142Cl2O12 — CID 158411161

About 4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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 158411161) has the molecular formula C102H142Cl2O12 and a molecular weight of 1631.15 g/mol. Its IUPAC name is 4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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: 158411161
• Molecular Formula: C102H142Cl2O12
• Molecular Weight: 1631.15 g/mol
• Exact Mass: 1628.99
• IUPAC Name: 4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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(c2ccc(Cl)cc2)CC1.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)OC(C)(C)C)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/C53H75ClO6.C49H67ClO6/c1-32(2)43-38(56)30-53(28-33(3)37(55)29-52(26-27-52)34-14-16-35(54)17-15-34)25-24-50(12)36(44(43)53)18-19-40-49(11)22-21-41(48(9,10)39(49)20-23-51(40,50)13)59-42(57)31-47(7,8)45(58)60-46(4,5)6;1-29(2)40-35(52)27-49(25-30(3)34(51)26-48(23-24-48)31-11-13-32(50)14-12-31)22-21-46(9)33(41(40)49)15-16-37-45(8)19-18-38(56-39(53)28-43(4,5)42(54)55)44(6,7)36(45)17-20-47(37,46)10/h14-17,28,32,36,39-41H,18-27,29-31H2,1-13H3;11-14,25,29,33,36-38H,15-24,26-28H2,1-10H3,(H,54,55)/b33-28+;30-25+/t36-,39+,40-,41+,49+,50-,51-,53-;33-,36+,37-,38+,45+,46-,47-,49-/m11/s1
• InChIKey: GZIFDGDGGILXPP-MNZIPUFFSA-N
• XLogP: 24.60
• TPSA: 184.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1631.15
LogP ≤ 5	24.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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 158411161) is 4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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(c2ccc(Cl)cc2)CC1.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)OC(C)(C)C)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 4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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 GZIFDGDGGILXPP-MNZIPUFFSA-N. The full InChI is InChI=1S/C53H75ClO6.C49H67ClO6/c1-32(2)43-38(56)30-53(28-33(3)37(55)29-52(26-27-52)34-14-16-35(54)17-15-34)25-24-50(12)36(44(43)53)18-19-40-49(11)22-21-41(48(9,10)39(49)20-23-51(40,50)13)59-42(57)31-47(7,8)45(58)60-46(4,5)6;1-29(2)40-35(52)27-49(25-30(3)34(51)26-48(23-24-48)31-11-13-32(50)14-12-31)22-21-46(9)33(41(40)49)15-16-37-45(8)19-18-38(56-39(53)28-43(4,5)42(54)55)44(6,7)36(45)17-20-47(37,46)10/h14-17,28,32,36,39-41H,18-27,29-31H2,1-13H3;11-14,25,29,33,36-38H,15-24,26-28H2,1-10H3,(H,54,55)/b33-28+;30-25+/t36-,39+,40-,41+,49+,50-,51-,53-;33-,36+,37-,38+,45+,46-,47-,49-/m11/s1.

What are the key properties of 4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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 1631.15 g/mol, XLogP of 24.60, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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] 1-O-tert-butyl 2,2-dimethylbutanedioate;4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-4-[1-(4-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 158411161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).