benzyl 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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

C49H69FN2O4 — CID 123783400

About benzyl 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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 123783400) has the molecular formula C49H69FN2O4 and a molecular weight of 769.10 g/mol. Its IUPAC name is benzyl 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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: 123783400
• Molecular Formula: C49H69FN2O4
• Molecular Weight: 769.10 g/mol
• Exact Mass: 768.52
• IUPAC Name: benzyl 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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(NCCN3CCOC3=O)CCC3(C)C(CCC4C5(C)CC=C(C6=CCC(CF)(C(=O)OCc7ccccc7)CC6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C49H69FN2O4/c1-33(2)36-17-24-49(51-27-28-52-29-30-55-43(52)54)26-25-46(6)38(41(36)49)13-14-40-45(5)20-18-37(44(3,4)39(45)19-21-47(40,46)7)35-15-22-48(32-50,23-16-35)42(53)56-31-34-11-9-8-10-12-34/h8-12,15,18,36,38-41,51H,1,13-14,16-17,19-32H2,2-7H3
• InChIKey: OMJGFXCDMRZOKZ-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.10
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	1
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-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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 123783400) is benzyl 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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(NCCN3CCOC3=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-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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 OMJGFXCDMRZOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H69FN2O4/c1-33(2)36-17-24-49(51-27-28-52-29-30-55-43(52)54)26-25-46(6)38(41(36)49)13-14-40-45(5)20-18-37(44(3,4)39(45)19-21-47(40,46)7)35-15-22-48(32-50,23-16-35)42(53)56-31-34-11-9-8-10-12-34/h8-12,15,18,36,38-41,51H,1,13-14,16-17,19-32H2,2-7H3.

What are the key properties of benzyl 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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 769.10 g/mol, XLogP of 10.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-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 123783400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).