4-[[(1R,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(quinolin-8-ylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C45H62N2O5 — CID 86575167

About 4-[[(1R,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(quinolin-8-ylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(1R,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(quinolin-8-ylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 86575167) has the molecular formula C45H62N2O5 and a molecular weight of 711.00 g/mol. Its IUPAC name is 4-[[(1R,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(quinolin-8-ylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(1R,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(quinolin-8-ylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 86575167
• Molecular Formula: C45H62N2O5
• Molecular Weight: 711.00 g/mol
• Exact Mass: 710.47
• IUPAC Name: 4-[[(1R,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(quinolin-8-ylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: C=C(C)C1CC[C@]2(C(=O)Nc3cccc4cccnc34)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C45H62N2O5/c1-27(2)29-17-22-45(38(49)47-31-14-10-12-28-13-11-25-46-37(28)31)24-23-43(8)30(36(29)45)15-16-33-42(7)20-19-34(52-35(48)26-40(3,4)39(50)51)41(5,6)32(42)18-21-44(33,43)9/h10-14,25,29-30,32-34,36H,1,15-24,26H2,2-9H3,(H,47,49)(H,50,51)/t29?,30?,32?,33?,34-,36?,42-,43+,44+,45-/m0/s1
• InChIKey: UKXANTVGIZOSDE-UORANLQQSA-N
• XLogP: 10.24
• TPSA: 105.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.00
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(quinolin-8-ylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(1R,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(quinolin-8-ylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 86575167) is 4-[[(1R,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(quinolin-8-ylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(1R,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(quinolin-8-ylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(1R,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(quinolin-8-ylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is C=C(C)C1CC[C@]2(C(=O)Nc3cccc4cccnc34)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of 4-[[(1R,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(quinolin-8-ylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is UKXANTVGIZOSDE-UORANLQQSA-N. The full InChI is InChI=1S/C45H62N2O5/c1-27(2)29-17-22-45(38(49)47-31-14-10-12-28-13-11-25-46-37(28)31)24-23-43(8)30(36(29)45)15-16-33-42(7)20-19-34(52-35(48)26-40(3,4)39(50)51)41(5,6)32(42)18-21-44(33,43)9/h10-14,25,29-30,32-34,36H,1,15-24,26H2,2-9H3,(H,47,49)(H,50,51)/t29?,30?,32?,33?,34-,36?,42-,43+,44+,45-/m0/s1.

What are the key properties of 4-[[(1R,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(quinolin-8-ylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(1R,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(quinolin-8-ylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 711.00 g/mol, XLogP of 10.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(quinolin-8-ylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 86575167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).