4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E,5S)-5-(3-chlorophenyl)-3-oxohex-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

C47H65ClO6 — CID 160649730

About 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E,5S)-5-(3-chlorophenyl)-3-oxohex-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,5S)-5-(3-chlorophenyl)-3-oxohex-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 160649730) has the molecular formula C47H65ClO6 and a molecular weight of 761.48 g/mol. Its IUPAC name is 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E,5S)-5-(3-chlorophenyl)-3-oxohex-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,5S)-5-(3-chlorophenyl)-3-oxohex-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: 160649730
• Molecular Formula: C47H65ClO6
• Molecular Weight: 761.48 g/mol
• Exact Mass: 760.45
• IUPAC Name: 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E,5S)-5-(3-chlorophenyl)-3-oxohex-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: CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(/C=C/C(=O)C[C@H](C)c2cccc(Cl)c2)CC1=O
• InChI: InChI=1S/C47H65ClO6/c1-28(2)39-34(50)26-47(21-16-32(49)24-29(3)30-12-11-13-31(48)25-30)23-22-45(9)33(40(39)47)14-15-36-44(8)19-18-37(54-38(51)27-42(4,5)41(52)53)43(6,7)35(44)17-20-46(36,45)10/h11-13,16,21,25,28-29,33,35-37H,14-15,17-20,22-24,26-27H2,1-10H3,(H,52,53)/b21-16+/t29-,33+,35-,36+,37-,44-,45+,46+,47-/m0/s1
• InChIKey: RKGLNLOBNUTTAK-PWRWANQFSA-N
• XLogP: 11.35
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.48
LogP ≤ 5	11.35
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,5S)-5-(3-chlorophenyl)-3-oxohex-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,5S)-5-(3-chlorophenyl)-3-oxohex-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 160649730) is 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E,5S)-5-(3-chlorophenyl)-3-oxohex-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,5S)-5-(3-chlorophenyl)-3-oxohex-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,5S)-5-(3-chlorophenyl)-3-oxohex-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 CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(/C=C/C(=O)C[C@H](C)c2cccc(Cl)c2)CC1=O.

What is the InChIKey of 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E,5S)-5-(3-chlorophenyl)-3-oxohex-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 RKGLNLOBNUTTAK-PWRWANQFSA-N. The full InChI is InChI=1S/C47H65ClO6/c1-28(2)39-34(50)26-47(21-16-32(49)24-29(3)30-12-11-13-31(48)25-30)23-22-45(9)33(40(39)47)14-15-36-44(8)19-18-37(54-38(51)27-42(4,5)41(52)53)43(6,7)35(44)17-20-46(36,45)10/h11-13,16,21,25,28-29,33,35-37H,14-15,17-20,22-24,26-27H2,1-10H3,(H,52,53)/b21-16+/t29-,33+,35-,36+,37-,44-,45+,46+,47-/m0/s1.

What are the key properties of 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E,5S)-5-(3-chlorophenyl)-3-oxohex-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,5S)-5-(3-chlorophenyl)-3-oxohex-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 761.48 g/mol, XLogP of 11.35, 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,5S)-5-(3-chlorophenyl)-3-oxohex-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 160649730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).