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

C48H60Cl2N6O4 — CID 163704854

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

[1-(4-chlorophenyl)triazol-4-yl]methyl (4aS,6aS,6bR,10R,11R,12aR)-11-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 163704854) has the molecular formula C48H60Cl2N6O4 and a molecular weight of 855.95 g/mol. Its IUPAC name is [1-(4-chlorophenyl)triazol-4-yl]methyl (4aS,6aS,6bR,10R,11R,12aR)-11-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [1-(4-chlorophenyl)triazol-4-yl]methyl (4aS,6aS,6bR,10R,11R,12aR)-11-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 163704854
• Molecular Formula: C48H60Cl2N6O4
• Molecular Weight: 855.95 g/mol
• Exact Mass: 854.41
• IUPAC Name: [1-(4-chlorophenyl)triazol-4-yl]methyl (4aS,6aS,6bR,10R,11R,12aR)-11-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CC1(C)CC[C@]2(C(=O)OCc3cn(-c4ccc(Cl)cc4)nn3)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](OCc6cn(-c7ccc(Cl)cc7)nn6)[C@H](O)C(C)(C)C5CC[C@]43C)C2C1
• InChI: InChI=1S/C48H60Cl2N6O4/c1-43(2)20-22-48(42(58)60-29-33-27-56(54-52-33)35-14-10-31(50)11-15-35)23-21-46(6)36(37(48)24-43)16-17-40-45(5)25-38(41(57)44(3,4)39(45)18-19-47(40,46)7)59-28-32-26-55(53-51-32)34-12-8-30(49)9-13-34/h8-16,26-27,37-41,57H,17-25,28-29H2,1-7H3/t37?,38-,39?,40?,41+,45+,46-,47-,48+/m1/s1
• InChIKey: KEEQJIRCTGZWPV-SFYZUVMWSA-N
• XLogP: 10.56
• TPSA: 117.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.95
LogP ≤ 5	10.56
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-chlorophenyl)triazol-4-yl]methyl (4aS,6aS,6bR,10R,11R,12aR)-11-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [1-(4-chlorophenyl)triazol-4-yl]methyl (4aS,6aS,6bR,10R,11R,12aR)-11-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 163704854) is [1-(4-chlorophenyl)triazol-4-yl]methyl (4aS,6aS,6bR,10R,11R,12aR)-11-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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-chlorophenyl)triazol-4-yl]methyl (4aS,6aS,6bR,10R,11R,12aR)-11-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [1-(4-chlorophenyl)triazol-4-yl]methyl (4aS,6aS,6bR,10R,11R,12aR)-11-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC1(C)CC[C@]2(C(=O)OCc3cn(-c4ccc(Cl)cc4)nn3)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](OCc6cn(-c7ccc(Cl)cc7)nn6)[C@H](O)C(C)(C)C5CC[C@]43C)C2C1.

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

The InChIKey is KEEQJIRCTGZWPV-SFYZUVMWSA-N. The full InChI is InChI=1S/C48H60Cl2N6O4/c1-43(2)20-22-48(42(58)60-29-33-27-56(54-52-33)35-14-10-31(50)11-15-35)23-21-46(6)36(37(48)24-43)16-17-40-45(5)25-38(41(57)44(3,4)39(45)18-19-47(40,46)7)59-28-32-26-55(53-51-32)34-12-8-30(49)9-13-34/h8-16,26-27,37-41,57H,17-25,28-29H2,1-7H3/t37?,38-,39?,40?,41+,45+,46-,47-,48+/m1/s1.

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

[1-(4-chlorophenyl)triazol-4-yl]methyl (4aS,6aS,6bR,10R,11R,12aR)-11-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 855.95 g/mol, XLogP of 10.56, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-chlorophenyl)triazol-4-yl]methyl (4aS,6aS,6bR,10R,11R,12aR)-11-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 163704854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).