benzyl 4-[3a-[2-(4-hydroxyoxan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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

C52H76FNO4 — CID 123610985

About benzyl 4-[3a-[2-(4-hydroxyoxan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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-[3a-[2-(4-hydroxyoxan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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 123610985) has the molecular formula C52H76FNO4 and a molecular weight of 798.18 g/mol. Its IUPAC name is benzyl 4-[3a-[2-(4-hydroxyoxan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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-[3a-[2-(4-hydroxyoxan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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: 123610985
• Molecular Formula: C52H76FNO4
• Molecular Weight: 798.18 g/mol
• Exact Mass: 797.58
• IUPAC Name: benzyl 4-[3a-[2-(4-hydroxyoxan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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(NCCC3(O)CCOCC3)CCC3(C)C(CCC4C5(C)CC=C(C6=CCC(CF)(C(=O)OCc7ccccc7)CC6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C52H76FNO4/c1-36(2)33-39-17-24-52(54-30-27-51(56)28-31-57-32-29-51)26-25-48(6)41(44(39)52)13-14-43-47(5)20-18-40(46(3,4)42(47)19-21-49(43,48)7)38-15-22-50(35-53,23-16-38)45(55)58-34-37-11-9-8-10-12-37/h8-12,15,18,39,41-44,54,56H,1,13-14,16-17,19-35H2,2-7H3
• InChIKey: CFROZXLUVNLMHK-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.18
LogP ≤ 5	11.65
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 benzyl 4-[3a-[2-(4-hydroxyoxan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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-[3a-[2-(4-hydroxyoxan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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 123610985) is benzyl 4-[3a-[2-(4-hydroxyoxan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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-[3a-[2-(4-hydroxyoxan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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-[3a-[2-(4-hydroxyoxan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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(NCCC3(O)CCOCC3)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-[3a-[2-(4-hydroxyoxan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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 CFROZXLUVNLMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H76FNO4/c1-36(2)33-39-17-24-52(54-30-27-51(56)28-31-57-32-29-51)26-25-48(6)41(44(39)52)13-14-43-47(5)20-18-40(46(3,4)42(47)19-21-49(43,48)7)38-15-22-50(35-53,23-16-38)45(55)58-34-37-11-9-8-10-12-37/h8-12,15,18,39,41-44,54,56H,1,13-14,16-17,19-35H2,2-7H3.

What are the key properties of benzyl 4-[3a-[2-(4-hydroxyoxan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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-[3a-[2-(4-hydroxyoxan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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 798.18 g/mol, XLogP of 11.65, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[3a-[2-(4-hydroxyoxan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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 123610985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).