benzyl 4-[3a-[(3,3-dicyclopropyl-3-hydroxypropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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

C53H76FNO3 — CID 123631514

About benzyl 4-[3a-[(3,3-dicyclopropyl-3-hydroxypropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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-[(3,3-dicyclopropyl-3-hydroxypropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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 123631514) has the molecular formula C53H76FNO3 and a molecular weight of 794.19 g/mol. Its IUPAC name is benzyl 4-[3a-[(3,3-dicyclopropyl-3-hydroxypropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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-[(3,3-dicyclopropyl-3-hydroxypropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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: 123631514
• Molecular Formula: C53H76FNO3
• Molecular Weight: 794.19 g/mol
• Exact Mass: 793.58
• IUPAC Name: benzyl 4-[3a-[(3,3-dicyclopropyl-3-hydroxypropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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)C1CCC2(NCCC(O)(C3CC3)C3CC3)CCC3(C)C(CCC4C5(C)CC=C(C6=CCC(CF)(C(=O)OCc7ccccc7)CC6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C53H76FNO3/c1-35(2)40-21-28-52(55-32-31-53(57,38-13-14-38)39-15-16-39)30-29-49(6)42(45(40)52)17-18-44-48(5)24-22-41(47(3,4)43(48)23-25-50(44,49)7)37-19-26-51(34-54,27-20-37)46(56)58-33-36-11-9-8-10-12-36/h8-12,19,22,38-40,42-45,55,57H,1,13-18,20-21,23-34H2,2-7H3
• InChIKey: YAYPIKZNDAFRES-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.19
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	2
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-[3a-[(3,3-dicyclopropyl-3-hydroxypropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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-[(3,3-dicyclopropyl-3-hydroxypropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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 123631514) is benzyl 4-[3a-[(3,3-dicyclopropyl-3-hydroxypropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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-[(3,3-dicyclopropyl-3-hydroxypropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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-[(3,3-dicyclopropyl-3-hydroxypropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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)C1CCC2(NCCC(O)(C3CC3)C3CC3)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-[(3,3-dicyclopropyl-3-hydroxypropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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 YAYPIKZNDAFRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H76FNO3/c1-35(2)40-21-28-52(55-32-31-53(57,38-13-14-38)39-15-16-39)30-29-49(6)42(45(40)52)17-18-44-48(5)24-22-41(47(3,4)43(48)23-25-50(44,49)7)37-19-26-51(34-54,27-20-37)46(56)58-33-36-11-9-8-10-12-36/h8-12,19,22,38-40,42-45,55,57H,1,13-18,20-21,23-34H2,2-7H3.

What are the key properties of benzyl 4-[3a-[(3,3-dicyclopropyl-3-hydroxypropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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-[(3,3-dicyclopropyl-3-hydroxypropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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 794.19 g/mol, XLogP of 12.27, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[3a-[(3,3-dicyclopropyl-3-hydroxypropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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 123631514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).