[1-(4-hydroxy-3-methylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

C40H55N3O4 — CID 155544773

About [1-(4-hydroxy-3-methylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

[1-(4-hydroxy-3-methylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate (PubChem CID 155544773) has the molecular formula C40H55N3O4 and a molecular weight of 641.90 g/mol. Its IUPAC name is [1-(4-hydroxy-3-methylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

• Compound Name: [1-(4-hydroxy-3-methylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
• PubChem CID: 155544773
• Molecular Formula: C40H55N3O4
• Molecular Weight: 641.90 g/mol
• Exact Mass: 641.42
• IUPAC Name: [1-(4-hydroxy-3-methylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(-c4ccc(O)c(C)c4)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C40H55N3O4/c1-24(2)28-13-18-40(35(46)47-23-26-22-43(42-41-26)27-9-11-30(44)25(3)21-27)20-19-38(7)29(34(28)40)10-12-32-37(6)16-15-33(45)36(4,5)31(37)14-17-39(32,38)8/h9,11,21-22,28-29,31-32,34,44H,1,10,12-20,23H2,2-8H3/t28-,29+,31-,32+,34+,37-,38+,39+,40-/m0/s1
• InChIKey: OFKPTEJBEUGIAJ-XOVGBYJJSA-N
• XLogP: 8.55
• TPSA: 94.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.90
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(4-hydroxy-3-methylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?

The IUPAC name of [1-(4-hydroxy-3-methylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate (CID 155544773) is [1-(4-hydroxy-3-methylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate.

What is the SMILES notation for [1-(4-hydroxy-3-methylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?

The canonical SMILES for [1-(4-hydroxy-3-methylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate is C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(-c4ccc(O)c(C)c4)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of [1-(4-hydroxy-3-methylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?

The InChIKey is OFKPTEJBEUGIAJ-XOVGBYJJSA-N. The full InChI is InChI=1S/C40H55N3O4/c1-24(2)28-13-18-40(35(46)47-23-26-22-43(42-41-26)27-9-11-30(44)25(3)21-27)20-19-38(7)29(34(28)40)10-12-32-37(6)16-15-33(45)36(4,5)31(37)14-17-39(32,38)8/h9,11,21-22,28-29,31-32,34,44H,1,10,12-20,23H2,2-8H3/t28-,29+,31-,32+,34+,37-,38+,39+,40-/m0/s1.

What are the key properties of [1-(4-hydroxy-3-methylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?

[1-(4-hydroxy-3-methylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 641.90 g/mol, XLogP of 8.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-hydroxy-3-methylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 155544773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).