[8-amino-5b,11a-dimethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate

C44H62N4O4 — CID 126559369

About [8-amino-5b,11a-dimethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate

[8-amino-5b,11a-dimethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate (PubChem CID 126559369) has the molecular formula C44H62N4O4 and a molecular weight of 711.00 g/mol. Its IUPAC name is [8-amino-5b,11a-dimethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate.

Molecular Properties

• Compound Name: [8-amino-5b,11a-dimethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate
• PubChem CID: 126559369
• Molecular Formula: C44H62N4O4
• Molecular Weight: 711.00 g/mol
• Exact Mass: 710.48
• IUPAC Name: [8-amino-5b,11a-dimethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate
• SMILES: CC(C)(C=O)CC(=O)OC1CCC2(C)C(CCC3(C)C4CCC5(C(=O)NC6(c7ncc(-c8ccccc8)[nH]7)CCCC6)CCCC5C4CCC23)C1N
• InChI: InChI=1S/C44H62N4O4/c1-40(2,27-49)25-36(50)52-34-18-23-42(4)32(37(34)45)16-22-41(3)30-17-24-43(19-10-13-31(43)29(30)14-15-35(41)42)39(51)48-44(20-8-9-21-44)38-46-26-33(47-38)28-11-6-5-7-12-28/h5-7,11-12,26-27,29-32,34-35,37H,8-10,13-25,45H2,1-4H3,(H,46,47)(H,48,51)
• InChIKey: HJMHAGZFSALPEU-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 127.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.00
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-amino-5b,11a-dimethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate?

The IUPAC name of [8-amino-5b,11a-dimethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate (CID 126559369) is [8-amino-5b,11a-dimethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate.

What is the SMILES notation for [8-amino-5b,11a-dimethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate?

The canonical SMILES for [8-amino-5b,11a-dimethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate is CC(C)(C=O)CC(=O)OC1CCC2(C)C(CCC3(C)C4CCC5(C(=O)NC6(c7ncc(-c8ccccc8)[nH]7)CCCC6)CCCC5C4CCC23)C1N.

What is the InChIKey of [8-amino-5b,11a-dimethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate?

The InChIKey is HJMHAGZFSALPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62N4O4/c1-40(2,27-49)25-36(50)52-34-18-23-42(4)32(37(34)45)16-22-41(3)30-17-24-43(19-10-13-31(43)29(30)14-15-35(41)42)39(51)48-44(20-8-9-21-44)38-46-26-33(47-38)28-11-6-5-7-12-28/h5-7,11-12,26-27,29-32,34-35,37H,8-10,13-25,45H2,1-4H3,(H,46,47)(H,48,51).

What are the key properties of [8-amino-5b,11a-dimethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate?

[8-amino-5b,11a-dimethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate has a molecular weight of 711.00 g/mol, XLogP of 8.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [8-amino-5b,11a-dimethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate is sourced from PubChem (CID 126559369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).