benzyl (1S)-4-[(1R,5aR,5bR,11bR,13bR)-3a-[[[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]amino]methyl]-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

C53H77FN2O4 — CID 144944712

About benzyl (1S)-4-[(1R,5aR,5bR,11bR,13bR)-3a-[[[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]amino]methyl]-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 (1S)-4-[(1R,5aR,5bR,11bR,13bR)-3a-[[[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]amino]methyl]-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 144944712) has the molecular formula C53H77FN2O4 and a molecular weight of 825.21 g/mol. Its IUPAC name is benzyl (1S)-4-[(1R,5aR,5bR,11bR,13bR)-3a-[[[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]amino]methyl]-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 (1S)-4-[(1R,5aR,5bR,11bR,13bR)-3a-[[[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]amino]methyl]-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: 144944712
• Molecular Formula: C53H77FN2O4
• Molecular Weight: 825.21 g/mol
• Exact Mass: 824.59
• IUPAC Name: benzyl (1S)-4-[(1R,5aR,5bR,11bR,13bR)-3a-[[[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]amino]methyl]-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)[C@@H]1CCC2(CNCC(=O)N3CCC(C)(O)CC3)CC[C@]3(C)C(CC[C@@H]4C5(C)CC=C(C6=CC[C@](CF)(C(=O)OCc7ccccc7)CC6)C(C)(C)C5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C53H77FN2O4/c1-36(2)39-18-25-53(35-55-32-44(57)56-30-28-48(5,59)29-31-56)27-26-50(7)41(45(39)53)14-15-43-49(6)21-19-40(47(3,4)42(49)20-22-51(43,50)8)38-16-23-52(34-54,24-17-38)46(58)60-33-37-12-10-9-11-13-37/h9-13,16,19,39,41-43,45,55,59H,1,14-15,17-18,20-35H2,2-8H3/t39-,41?,42?,43+,45+,49?,50+,51+,52-,53?/m0/s1
• InChIKey: BPVKEEGJHRIBFM-VIUVJNHDSA-N
• XLogP: 10.95
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.21
LogP ≤ 5	10.95
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 (1S)-4-[(1R,5aR,5bR,11bR,13bR)-3a-[[[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]amino]methyl]-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 (1S)-4-[(1R,5aR,5bR,11bR,13bR)-3a-[[[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]amino]methyl]-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 144944712) is benzyl (1S)-4-[(1R,5aR,5bR,11bR,13bR)-3a-[[[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]amino]methyl]-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 (1S)-4-[(1R,5aR,5bR,11bR,13bR)-3a-[[[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]amino]methyl]-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 (1S)-4-[(1R,5aR,5bR,11bR,13bR)-3a-[[[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]amino]methyl]-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)[C@@H]1CCC2(CNCC(=O)N3CCC(C)(O)CC3)CC[C@]3(C)C(CC[C@@H]4C5(C)CC=C(C6=CC[C@](CF)(C(=O)OCc7ccccc7)CC6)C(C)(C)C5CC[C@]43C)[C@@H]12.

What is the InChIKey of benzyl (1S)-4-[(1R,5aR,5bR,11bR,13bR)-3a-[[[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]amino]methyl]-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 BPVKEEGJHRIBFM-VIUVJNHDSA-N. The full InChI is InChI=1S/C53H77FN2O4/c1-36(2)39-18-25-53(35-55-32-44(57)56-30-28-48(5,59)29-31-56)27-26-50(7)41(45(39)53)14-15-43-49(6)21-19-40(47(3,4)42(49)20-22-51(43,50)8)38-16-23-52(34-54,24-17-38)46(58)60-33-37-12-10-9-11-13-37/h9-13,16,19,39,41-43,45,55,59H,1,14-15,17-18,20-35H2,2-8H3/t39-,41?,42?,43+,45+,49?,50+,51+,52-,53?/m0/s1.

What are the key properties of benzyl (1S)-4-[(1R,5aR,5bR,11bR,13bR)-3a-[[[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]amino]methyl]-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 (1S)-4-[(1R,5aR,5bR,11bR,13bR)-3a-[[[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]amino]methyl]-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 825.21 g/mol, XLogP of 10.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1S)-4-[(1R,5aR,5bR,11bR,13bR)-3a-[[[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]amino]methyl]-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 144944712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).