[1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C54H70N6O6 — CID 134693024

About [1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 134693024) has the molecular formula C54H70N6O6 and a molecular weight of 899.19 g/mol. Its IUPAC name is [1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 134693024
• Molecular Formula: C54H70N6O6
• Molecular Weight: 899.19 g/mol
• Exact Mass: 898.54
• IUPAC Name: [1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: Cc1ccc(C(=O)Cn2cc(COC[C@@]3(C)[C@@H]4CC[C@]5(C)[C@H](CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)OCc7cn(CC(=O)c8ccc(C)cc8)nn7)CC[C@]65C)[C@@]4(C)CC[C@@H]3O)nn2)cc1
• InChI: InChI=1S/C54H70N6O6/c1-35-9-13-37(14-10-35)43(61)30-59-28-39(55-57-59)32-65-34-51(6)45-19-22-53(8)46(50(45,5)21-20-47(51)63)18-17-41-42-27-49(3,4)23-25-54(42,26-24-52(41,53)7)48(64)66-33-40-29-60(58-56-40)31-44(62)38-15-11-36(2)12-16-38/h9-17,28-29,42,45-47,63H,18-27,30-34H2,1-8H3/t42-,45+,46+,47-,50-,51-,52+,53+,54-/m0/s1
• InChIKey: JDSYVKRICXDBMR-ZTIFPPRSSA-N
• XLogP: 9.65
• TPSA: 151.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.19
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 134693024) is [1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for [1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is Cc1ccc(C(=O)Cn2cc(COC[C@@]3(C)[C@@H]4CC[C@]5(C)[C@H](CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)OCc7cn(CC(=O)c8ccc(C)cc8)nn7)CC[C@]65C)[C@@]4(C)CC[C@@H]3O)nn2)cc1.

What is the InChIKey of [1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is JDSYVKRICXDBMR-ZTIFPPRSSA-N. The full InChI is InChI=1S/C54H70N6O6/c1-35-9-13-37(14-10-35)43(61)30-59-28-39(55-57-59)32-65-34-51(6)45-19-22-53(8)46(50(45,5)21-20-47(51)63)18-17-41-42-27-49(3,4)23-25-54(42,26-24-52(41,53)7)48(64)66-33-40-29-60(58-56-40)31-44(62)38-15-11-36(2)12-16-38/h9-17,28-29,42,45-47,63H,18-27,30-34H2,1-8H3/t42-,45+,46+,47-,50-,51-,52+,53+,54-/m0/s1.

What are the key properties of [1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

[1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 899.19 g/mol, XLogP of 9.65, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 134693024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).