4-[[5b,8,11a-trimethyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;propane;prop-1-ene

C47H71N3O5 — CID 145242343

About 4-[[5b,8,11a-trimethyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;propane;prop-1-ene

4-[[5b,8,11a-trimethyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;propane;prop-1-ene (PubChem CID 145242343) has the molecular formula C47H71N3O5 and a molecular weight of 758.10 g/mol. Its IUPAC name is 4-[[5b,8,11a-trimethyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;propane;prop-1-ene.

Molecular Properties

• Compound Name: 4-[[5b,8,11a-trimethyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;propane;prop-1-ene
• PubChem CID: 145242343
• Molecular Formula: C47H71N3O5
• Molecular Weight: 758.10 g/mol
• Exact Mass: 757.54
• IUPAC Name: 4-[[5b,8,11a-trimethyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;propane;prop-1-ene
• SMILES: C=CC.CC1C(OC(=O)CC(C)(C)C(=O)O)CCC2(C)C1CCC1(C)C3CCC4(C(=O)NCc5ncc(-c6ccccc6)[nH]5)CCCC4C3CCC21.CCC
• InChI: InChI=1S/C41H57N3O5.C3H8.C3H6/c1-25-28-15-19-40(5)29-16-21-41(36(46)43-24-34-42-23-31(44-34)26-10-7-6-8-11-26)18-9-12-30(41)27(29)13-14-33(40)39(28,4)20-17-32(25)49-35(45)22-38(2,3)37(47)48;2*1-3-2/h6-8,10-11,23,25,27-30,32-33H,9,12-22,24H2,1-5H3,(H,42,44)(H,43,46)(H,47,48);3H2,1-2H3;3H,1H2,2H3
• InChIKey: KHXXDMDWHQVIRX-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 121.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.10
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	3
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-[[5b,8,11a-trimethyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;propane;prop-1-ene?

The IUPAC name of 4-[[5b,8,11a-trimethyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;propane;prop-1-ene (CID 145242343) is 4-[[5b,8,11a-trimethyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;propane;prop-1-ene.

What is the SMILES notation for 4-[[5b,8,11a-trimethyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;propane;prop-1-ene?

The canonical SMILES for 4-[[5b,8,11a-trimethyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;propane;prop-1-ene is C=CC.CC1C(OC(=O)CC(C)(C)C(=O)O)CCC2(C)C1CCC1(C)C3CCC4(C(=O)NCc5ncc(-c6ccccc6)[nH]5)CCCC4C3CCC21.CCC.

What is the InChIKey of 4-[[5b,8,11a-trimethyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;propane;prop-1-ene?

The InChIKey is KHXXDMDWHQVIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57N3O5.C3H8.C3H6/c1-25-28-15-19-40(5)29-16-21-41(36(46)43-24-34-42-23-31(44-34)26-10-7-6-8-11-26)18-9-12-30(41)27(29)13-14-33(40)39(28,4)20-17-32(25)49-35(45)22-38(2,3)37(47)48;2*1-3-2/h6-8,10-11,23,25,27-30,32-33H,9,12-22,24H2,1-5H3,(H,42,44)(H,43,46)(H,47,48);3H2,1-2H3;3H,1H2,2H3.

What are the key properties of 4-[[5b,8,11a-trimethyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;propane;prop-1-ene?

4-[[5b,8,11a-trimethyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;propane;prop-1-ene has a molecular weight of 758.10 g/mol, XLogP of 10.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5b,8,11a-trimethyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;propane;prop-1-ene is sourced from PubChem (CID 145242343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).