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

C52H70N6O4 — CID 134693033

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

[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 134693033) has the molecular formula C52H70N6O4 and a molecular weight of 843.17 g/mol. Its IUPAC name is [1-[(4-methylphenyl)methyl]triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-[(4-methylphenyl)methyl]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-[(4-methylphenyl)methyl]triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 134693033
• Molecular Formula: C52H70N6O4
• Molecular Weight: 843.17 g/mol
• Exact Mass: 842.55
• IUPAC Name: [1-[(4-methylphenyl)methyl]triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: Cc1ccc(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(Cc8ccc(C)cc8)nn7)CC[C@]65C)[C@@]4(C)CC[C@@H]3O)nn2)cc1
• InChI: InChI=1S/C52H70N6O4/c1-35-9-13-37(14-10-35)28-57-30-39(53-55-57)32-61-34-49(6)43-19-22-51(8)44(48(43,5)21-20-45(49)59)18-17-41-42-27-47(3,4)23-25-52(42,26-24-50(41,51)7)46(60)62-33-40-31-58(56-54-40)29-38-15-11-36(2)12-16-38/h9-17,30-31,42-45,59H,18-29,32-34H2,1-8H3/t42-,43+,44+,45-,48-,49-,50+,51+,52-/m0/s1
• InChIKey: KLPMDJOXLVOLSQ-BFKIUABCSA-N
• XLogP: 9.99
• TPSA: 117.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.17
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methylphenyl)methyl]triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-[(4-methylphenyl)methyl]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-[(4-methylphenyl)methyl]triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 134693033) is [1-[(4-methylphenyl)methyl]triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-[(4-methylphenyl)methyl]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-[(4-methylphenyl)methyl]triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-[(4-methylphenyl)methyl]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-[(4-methylphenyl)methyl]triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is Cc1ccc(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(Cc8ccc(C)cc8)nn7)CC[C@]65C)[C@@]4(C)CC[C@@H]3O)nn2)cc1.

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

The InChIKey is KLPMDJOXLVOLSQ-BFKIUABCSA-N. The full InChI is InChI=1S/C52H70N6O4/c1-35-9-13-37(14-10-35)28-57-30-39(53-55-57)32-61-34-49(6)43-19-22-51(8)44(48(43,5)21-20-45(49)59)18-17-41-42-27-47(3,4)23-25-52(42,26-24-50(41,51)7)46(60)62-33-40-31-58(56-54-40)29-38-15-11-36(2)12-16-38/h9-17,30-31,42-45,59H,18-29,32-34H2,1-8H3/t42-,43+,44+,45-,48-,49-,50+,51+,52-/m0/s1.

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

[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-[(4-methylphenyl)methyl]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 843.17 g/mol, XLogP of 9.99, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4-methylphenyl)methyl]triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-[(4-methylphenyl)methyl]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 134693033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).