4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[(E,5R)-3-oxo-5-pyridin-2-ylhex-1-enyl]-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

C46H65NO6 — CID 161480242

About 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[(E,5R)-3-oxo-5-pyridin-2-ylhex-1-enyl]-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)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[(E,5R)-3-oxo-5-pyridin-2-ylhex-1-enyl]-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 161480242) has the molecular formula C46H65NO6 and a molecular weight of 728.03 g/mol. Its IUPAC name is 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[(E,5R)-3-oxo-5-pyridin-2-ylhex-1-enyl]-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)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[(E,5R)-3-oxo-5-pyridin-2-ylhex-1-enyl]-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: 161480242
• Molecular Formula: C46H65NO6
• Molecular Weight: 728.03 g/mol
• Exact Mass: 727.48
• IUPAC Name: 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[(E,5R)-3-oxo-5-pyridin-2-ylhex-1-enyl]-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)c2ccccn2)CC1=O
• InChI: InChI=1S/C46H65NO6/c1-28(2)38-33(49)26-46(21-16-30(48)25-29(3)32-13-11-12-24-47-32)23-22-44(9)31(39(38)46)14-15-35-43(8)19-18-36(53-37(50)27-41(4,5)40(51)52)42(6,7)34(43)17-20-45(35,44)10/h11-13,16,21,24,28-29,31,34-36H,14-15,17-20,22-23,25-27H2,1-10H3,(H,51,52)/b21-16+/t29-,31-,34+,35-,36+,43+,44-,45-,46+/m1/s1
• InChIKey: WEGKNRHEVNBCMF-JKDJFEEJSA-N
• XLogP: 10.09
• TPSA: 110.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.03
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[(E,5R)-3-oxo-5-pyridin-2-ylhex-1-enyl]-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)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[(E,5R)-3-oxo-5-pyridin-2-ylhex-1-enyl]-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 161480242) is 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[(E,5R)-3-oxo-5-pyridin-2-ylhex-1-enyl]-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)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[(E,5R)-3-oxo-5-pyridin-2-ylhex-1-enyl]-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)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[(E,5R)-3-oxo-5-pyridin-2-ylhex-1-enyl]-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)c2ccccn2)CC1=O.

What is the InChIKey of 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[(E,5R)-3-oxo-5-pyridin-2-ylhex-1-enyl]-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 WEGKNRHEVNBCMF-JKDJFEEJSA-N. The full InChI is InChI=1S/C46H65NO6/c1-28(2)38-33(49)26-46(21-16-30(48)25-29(3)32-13-11-12-24-47-32)23-22-44(9)31(39(38)46)14-15-35-43(8)19-18-36(53-37(50)27-41(4,5)40(51)52)42(6,7)34(43)17-20-45(35,44)10/h11-13,16,21,24,28-29,31,34-36H,14-15,17-20,22-23,25-27H2,1-10H3,(H,51,52)/b21-16+/t29-,31-,34+,35-,36+,43+,44-,45-,46+/m1/s1.

What are the key properties of 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[(E,5R)-3-oxo-5-pyridin-2-ylhex-1-enyl]-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)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[(E,5R)-3-oxo-5-pyridin-2-ylhex-1-enyl]-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 728.03 g/mol, XLogP of 10.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[(E,5R)-3-oxo-5-pyridin-2-ylhex-1-enyl]-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 161480242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).