4-[[(3aS,5aS,5bR,7aR,9S,11aR,11bS,13aS)-5b,8,8,11a,13a-pentamethyl-2-oxo-3a-[(E)-3-oxo-3-[[(1R)-1-pyridin-2-ylethyl]amino]prop-1-enyl]-1-propan-2-yl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C45H64N2O6 — CID 71610231

About 4-[[(3aS,5aS,5bR,7aR,9S,11aR,11bS,13aS)-5b,8,8,11a,13a-pentamethyl-2-oxo-3a-[(E)-3-oxo-3-[[(1R)-1-pyridin-2-ylethyl]amino]prop-1-enyl]-1-propan-2-yl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(3aS,5aS,5bR,7aR,9S,11aR,11bS,13aS)-5b,8,8,11a,13a-pentamethyl-2-oxo-3a-[(E)-3-oxo-3-[[(1R)-1-pyridin-2-ylethyl]amino]prop-1-enyl]-1-propan-2-yl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 71610231) has the molecular formula C45H64N2O6 and a molecular weight of 729.02 g/mol. Its IUPAC name is 4-[[(3aS,5aS,5bR,7aR,9S,11aR,11bS,13aS)-5b,8,8,11a,13a-pentamethyl-2-oxo-3a-[(E)-3-oxo-3-[[(1R)-1-pyridin-2-ylethyl]amino]prop-1-enyl]-1-propan-2-yl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3aS,5aS,5bR,7aR,9S,11aR,11bS,13aS)-5b,8,8,11a,13a-pentamethyl-2-oxo-3a-[(E)-3-oxo-3-[[(1R)-1-pyridin-2-ylethyl]amino]prop-1-enyl]-1-propan-2-yl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 71610231
• Molecular Formula: C45H64N2O6
• Molecular Weight: 729.02 g/mol
• Exact Mass: 728.48
• IUPAC Name: 4-[[(3aS,5aS,5bR,7aR,9S,11aR,11bS,13aS)-5b,8,8,11a,13a-pentamethyl-2-oxo-3a-[(E)-3-oxo-3-[[(1R)-1-pyridin-2-ylethyl]amino]prop-1-enyl]-1-propan-2-yl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC(C)C1=C2[C@@](/C=C/C(=O)N[C@H](C)c3ccccn3)(CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](OC(=O)CC(C)(C)C(=O)O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1=O
• InChI: InChI=1S/C45H64N2O6/c1-27(2)37-30(48)25-45(23-18-35(49)47-28(3)29-13-11-12-24-46-29)22-16-33-43(9)19-14-31-41(6,7)34(53-36(50)26-40(4,5)39(51)52)17-21-42(31,8)32(43)15-20-44(33,10)38(37)45/h11-13,18,23-24,27-28,31-34H,14-17,19-22,25-26H2,1-10H3,(H,47,49)(H,51,52)/b23-18+/t28-,31+,32-,33+,34+,42+,43-,44+,45-/m1/s1
• InChIKey: WSGWCONOXDSQCW-VCPRLREQSA-N
• XLogP: 9.21
• TPSA: 122.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.02
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	2
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,5aS,5bR,7aR,9S,11aR,11bS,13aS)-5b,8,8,11a,13a-pentamethyl-2-oxo-3a-[(E)-3-oxo-3-[[(1R)-1-pyridin-2-ylethyl]amino]prop-1-enyl]-1-propan-2-yl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(3aS,5aS,5bR,7aR,9S,11aR,11bS,13aS)-5b,8,8,11a,13a-pentamethyl-2-oxo-3a-[(E)-3-oxo-3-[[(1R)-1-pyridin-2-ylethyl]amino]prop-1-enyl]-1-propan-2-yl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 71610231) is 4-[[(3aS,5aS,5bR,7aR,9S,11aR,11bS,13aS)-5b,8,8,11a,13a-pentamethyl-2-oxo-3a-[(E)-3-oxo-3-[[(1R)-1-pyridin-2-ylethyl]amino]prop-1-enyl]-1-propan-2-yl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(3aS,5aS,5bR,7aR,9S,11aR,11bS,13aS)-5b,8,8,11a,13a-pentamethyl-2-oxo-3a-[(E)-3-oxo-3-[[(1R)-1-pyridin-2-ylethyl]amino]prop-1-enyl]-1-propan-2-yl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(3aS,5aS,5bR,7aR,9S,11aR,11bS,13aS)-5b,8,8,11a,13a-pentamethyl-2-oxo-3a-[(E)-3-oxo-3-[[(1R)-1-pyridin-2-ylethyl]amino]prop-1-enyl]-1-propan-2-yl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1=C2[C@@](/C=C/C(=O)N[C@H](C)c3ccccn3)(CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](OC(=O)CC(C)(C)C(=O)O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1=O.

What is the InChIKey of 4-[[(3aS,5aS,5bR,7aR,9S,11aR,11bS,13aS)-5b,8,8,11a,13a-pentamethyl-2-oxo-3a-[(E)-3-oxo-3-[[(1R)-1-pyridin-2-ylethyl]amino]prop-1-enyl]-1-propan-2-yl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is WSGWCONOXDSQCW-VCPRLREQSA-N. The full InChI is InChI=1S/C45H64N2O6/c1-27(2)37-30(48)25-45(23-18-35(49)47-28(3)29-13-11-12-24-46-29)22-16-33-43(9)19-14-31-41(6,7)34(53-36(50)26-40(4,5)39(51)52)17-21-42(31,8)32(43)15-20-44(33,10)38(37)45/h11-13,18,23-24,27-28,31-34H,14-17,19-22,25-26H2,1-10H3,(H,47,49)(H,51,52)/b23-18+/t28-,31+,32-,33+,34+,42+,43-,44+,45-/m1/s1.

What are the key properties of 4-[[(3aS,5aS,5bR,7aR,9S,11aR,11bS,13aS)-5b,8,8,11a,13a-pentamethyl-2-oxo-3a-[(E)-3-oxo-3-[[(1R)-1-pyridin-2-ylethyl]amino]prop-1-enyl]-1-propan-2-yl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(3aS,5aS,5bR,7aR,9S,11aR,11bS,13aS)-5b,8,8,11a,13a-pentamethyl-2-oxo-3a-[(E)-3-oxo-3-[[(1R)-1-pyridin-2-ylethyl]amino]prop-1-enyl]-1-propan-2-yl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 729.02 g/mol, XLogP of 9.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aS,5aS,5bR,7aR,9S,11aR,11bS,13aS)-5b,8,8,11a,13a-pentamethyl-2-oxo-3a-[(E)-3-oxo-3-[[(1R)-1-pyridin-2-ylethyl]amino]prop-1-enyl]-1-propan-2-yl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 71610231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).