4-[[(3aS,5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(E)-3-[[1-(5-chloropyrimidin-2-yl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5b,8,8,11a,13a-pentamethyl-2-oxo-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

C46H64ClN3O6 — CID 71610261

About 4-[[(3aS,5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(E)-3-[[1-(5-chloropyrimidin-2-yl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5b,8,8,11a,13a-pentamethyl-2-oxo-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)-3a-[(E)-3-[[1-(5-chloropyrimidin-2-yl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5b,8,8,11a,13a-pentamethyl-2-oxo-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 71610261) has the molecular formula C46H64ClN3O6 and a molecular weight of 790.49 g/mol. Its IUPAC name is 4-[[(3aS,5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(E)-3-[[1-(5-chloropyrimidin-2-yl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5b,8,8,11a,13a-pentamethyl-2-oxo-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)-3a-[(E)-3-[[1-(5-chloropyrimidin-2-yl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5b,8,8,11a,13a-pentamethyl-2-oxo-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: 71610261
• Molecular Formula: C46H64ClN3O6
• Molecular Weight: 790.49 g/mol
• Exact Mass: 789.45
• IUPAC Name: 4-[[(3aS,5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(E)-3-[[1-(5-chloropyrimidin-2-yl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5b,8,8,11a,13a-pentamethyl-2-oxo-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: C/C(=C\[C@@]12CC[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@]3(C)C1=C(C(C)C)C(=O)C2)C(=O)NC1(c2ncc(Cl)cn2)CC1
• InChI: InChI=1S/C46H64ClN3O6/c1-26(2)35-29(51)22-45(21-27(3)37(53)50-46(19-20-46)38-48-24-28(47)25-49-38)18-13-32-43(9)15-11-30-41(6,7)33(56-34(52)23-40(4,5)39(54)55)14-17-42(30,8)31(43)12-16-44(32,10)36(35)45/h21,24-26,30-33H,11-20,22-23H2,1-10H3,(H,50,53)(H,54,55)/b27-21+/t30-,31+,32-,33-,42-,43+,44-,45+/m0/s1
• InChIKey: SCTSIHISFYCBCL-LSYZAVOJSA-N
• XLogP: 9.57
• TPSA: 135.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.49
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-3a-[(E)-3-[[1-(5-chloropyrimidin-2-yl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5b,8,8,11a,13a-pentamethyl-2-oxo-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)-3a-[(E)-3-[[1-(5-chloropyrimidin-2-yl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5b,8,8,11a,13a-pentamethyl-2-oxo-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 71610261) is 4-[[(3aS,5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(E)-3-[[1-(5-chloropyrimidin-2-yl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5b,8,8,11a,13a-pentamethyl-2-oxo-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)-3a-[(E)-3-[[1-(5-chloropyrimidin-2-yl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5b,8,8,11a,13a-pentamethyl-2-oxo-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)-3a-[(E)-3-[[1-(5-chloropyrimidin-2-yl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5b,8,8,11a,13a-pentamethyl-2-oxo-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 C/C(=C\[C@@]12CC[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@]3(C)C1=C(C(C)C)C(=O)C2)C(=O)NC1(c2ncc(Cl)cn2)CC1.

What is the InChIKey of 4-[[(3aS,5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(E)-3-[[1-(5-chloropyrimidin-2-yl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5b,8,8,11a,13a-pentamethyl-2-oxo-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 SCTSIHISFYCBCL-LSYZAVOJSA-N. The full InChI is InChI=1S/C46H64ClN3O6/c1-26(2)35-29(51)22-45(21-27(3)37(53)50-46(19-20-46)38-48-24-28(47)25-49-38)18-13-32-43(9)15-11-30-41(6,7)33(56-34(52)23-40(4,5)39(54)55)14-17-42(30,8)31(43)12-16-44(32,10)36(35)45/h21,24-26,30-33H,11-20,22-23H2,1-10H3,(H,50,53)(H,54,55)/b27-21+/t30-,31+,32-,33-,42-,43+,44-,45+/m0/s1.

What are the key properties of 4-[[(3aS,5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(E)-3-[[1-(5-chloropyrimidin-2-yl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5b,8,8,11a,13a-pentamethyl-2-oxo-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)-3a-[(E)-3-[[1-(5-chloropyrimidin-2-yl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5b,8,8,11a,13a-pentamethyl-2-oxo-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 790.49 g/mol, XLogP of 9.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aS,5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(E)-3-[[1-(5-chloropyrimidin-2-yl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5b,8,8,11a,13a-pentamethyl-2-oxo-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 71610261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).