[8-amino-3a-[2-[1-[2-(dimethylamino)ethyl]-4-phenylimidazol-2-yl]propan-2-ylcarbamoyl]-5b,11a-dimethyl-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;prop-1-ene

C49H75N5O4 — CID 145242345

About [8-amino-3a-[2-[1-[2-(dimethylamino)ethyl]-4-phenylimidazol-2-yl]propan-2-ylcarbamoyl]-5b,11a-dimethyl-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;prop-1-ene

[8-amino-3a-[2-[1-[2-(dimethylamino)ethyl]-4-phenylimidazol-2-yl]propan-2-ylcarbamoyl]-5b,11a-dimethyl-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;prop-1-ene (PubChem CID 145242345) has the molecular formula C49H75N5O4 and a molecular weight of 798.17 g/mol. Its IUPAC name is [8-amino-3a-[2-[1-[2-(dimethylamino)ethyl]-4-phenylimidazol-2-yl]propan-2-ylcarbamoyl]-5b,11a-dimethyl-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;prop-1-ene.

Molecular Properties

• Compound Name: [8-amino-3a-[2-[1-[2-(dimethylamino)ethyl]-4-phenylimidazol-2-yl]propan-2-ylcarbamoyl]-5b,11a-dimethyl-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;prop-1-ene
• PubChem CID: 145242345
• Molecular Formula: C49H75N5O4
• Molecular Weight: 798.17 g/mol
• Exact Mass: 797.58
• IUPAC Name: [8-amino-3a-[2-[1-[2-(dimethylamino)ethyl]-4-phenylimidazol-2-yl]propan-2-ylcarbamoyl]-5b,11a-dimethyl-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;prop-1-ene
• SMILES: C=CC.CN(C)CCn1cc(-c2ccccc2)nc1C(C)(C)NC(=O)C12CCCC1C1CCC3C4(C)CCC(OC(=O)CC(C)(C)C=O)C(N)C4CCC3(C)C1CC2
• InChI: InChI=1S/C46H69N5O4.C3H6/c1-42(2,29-52)27-38(53)55-36-20-23-45(6)34(39(36)47)18-22-44(5)32-19-24-46(21-12-15-33(46)31(32)16-17-37(44)45)41(54)49-43(3,4)40-48-35(30-13-10-9-11-14-30)28-51(40)26-25-50(7)8;1-3-2/h9-11,13-14,28-29,31-34,36-37,39H,12,15-27,47H2,1-8H3,(H,49,54);3H,1H2,2H3
• InChIKey: AOLNRKRMNOTULP-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 119.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.17
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-amino-3a-[2-[1-[2-(dimethylamino)ethyl]-4-phenylimidazol-2-yl]propan-2-ylcarbamoyl]-5b,11a-dimethyl-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;prop-1-ene?

The IUPAC name of [8-amino-3a-[2-[1-[2-(dimethylamino)ethyl]-4-phenylimidazol-2-yl]propan-2-ylcarbamoyl]-5b,11a-dimethyl-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;prop-1-ene (CID 145242345) is [8-amino-3a-[2-[1-[2-(dimethylamino)ethyl]-4-phenylimidazol-2-yl]propan-2-ylcarbamoyl]-5b,11a-dimethyl-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;prop-1-ene.

What is the SMILES notation for [8-amino-3a-[2-[1-[2-(dimethylamino)ethyl]-4-phenylimidazol-2-yl]propan-2-ylcarbamoyl]-5b,11a-dimethyl-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;prop-1-ene?

The canonical SMILES for [8-amino-3a-[2-[1-[2-(dimethylamino)ethyl]-4-phenylimidazol-2-yl]propan-2-ylcarbamoyl]-5b,11a-dimethyl-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;prop-1-ene is C=CC.CN(C)CCn1cc(-c2ccccc2)nc1C(C)(C)NC(=O)C12CCCC1C1CCC3C4(C)CCC(OC(=O)CC(C)(C)C=O)C(N)C4CCC3(C)C1CC2.

What is the InChIKey of [8-amino-3a-[2-[1-[2-(dimethylamino)ethyl]-4-phenylimidazol-2-yl]propan-2-ylcarbamoyl]-5b,11a-dimethyl-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;prop-1-ene?

The InChIKey is AOLNRKRMNOTULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H69N5O4.C3H6/c1-42(2,29-52)27-38(53)55-36-20-23-45(6)34(39(36)47)18-22-44(5)32-19-24-46(21-12-15-33(46)31(32)16-17-37(44)45)41(54)49-43(3,4)40-48-35(30-13-10-9-11-14-30)28-51(40)26-25-50(7)8;1-3-2/h9-11,13-14,28-29,31-34,36-37,39H,12,15-27,47H2,1-8H3,(H,49,54);3H,1H2,2H3.

What are the key properties of [8-amino-3a-[2-[1-[2-(dimethylamino)ethyl]-4-phenylimidazol-2-yl]propan-2-ylcarbamoyl]-5b,11a-dimethyl-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;prop-1-ene?

[8-amino-3a-[2-[1-[2-(dimethylamino)ethyl]-4-phenylimidazol-2-yl]propan-2-ylcarbamoyl]-5b,11a-dimethyl-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;prop-1-ene has a molecular weight of 798.17 g/mol, XLogP of 8.95, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [8-amino-3a-[2-[1-[2-(dimethylamino)ethyl]-4-phenylimidazol-2-yl]propan-2-ylcarbamoyl]-5b,11a-dimethyl-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;prop-1-ene is sourced from PubChem (CID 145242345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).