benzyl 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethylamino]-1-(2-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate

C51H74FN3O3 — CID 123469042

About benzyl 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethylamino]-1-(2-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate

benzyl 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethylamino]-1-(2-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate (PubChem CID 123469042) has the molecular formula C51H74FN3O3 and a molecular weight of 796.17 g/mol. Its IUPAC name is benzyl 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethylamino]-1-(2-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethylamino]-1-(2-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate
• PubChem CID: 123469042
• Molecular Formula: C51H74FN3O3
• Molecular Weight: 796.17 g/mol
• Exact Mass: 795.57
• IUPAC Name: benzyl 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethylamino]-1-(2-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate
• SMILES: C=C(C)CC1CCC2(NCCN3CCN(C)C3=O)CCC3(C)C(CCC4C5(C)CC=C(C6=CCC(CF)(C(=O)OCc7ccccc7)CC6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C51H74FN3O3/c1-35(2)32-38-18-25-51(53-28-29-55-31-30-54(8)45(55)57)27-26-48(6)40(43(38)51)14-15-42-47(5)21-19-39(46(3,4)41(47)20-22-49(42,48)7)37-16-23-50(34-52,24-17-37)44(56)58-33-36-12-10-9-11-13-36/h9-13,16,19,38,40-43,53H,1,14-15,17-18,20-34H2,2-8H3
• InChIKey: WMUFHNQYFXPVDX-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.17
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethylamino]-1-(2-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate?

The IUPAC name of benzyl 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethylamino]-1-(2-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate (CID 123469042) is benzyl 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethylamino]-1-(2-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for benzyl 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethylamino]-1-(2-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate?

The canonical SMILES for benzyl 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethylamino]-1-(2-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate is C=C(C)CC1CCC2(NCCN3CCN(C)C3=O)CCC3(C)C(CCC4C5(C)CC=C(C6=CCC(CF)(C(=O)OCc7ccccc7)CC6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of benzyl 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethylamino]-1-(2-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate?

The InChIKey is WMUFHNQYFXPVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H74FN3O3/c1-35(2)32-38-18-25-51(53-28-29-55-31-30-54(8)45(55)57)27-26-48(6)40(43(38)51)14-15-42-47(5)21-19-39(46(3,4)41(47)20-22-49(42,48)7)37-16-23-50(34-52,24-17-37)44(56)58-33-36-12-10-9-11-13-36/h9-13,16,19,38,40-43,53H,1,14-15,17-18,20-34H2,2-8H3.

What are the key properties of benzyl 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethylamino]-1-(2-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate?

benzyl 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethylamino]-1-(2-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 796.17 g/mol, XLogP of 11.09, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethylamino]-1-(2-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 123469042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).