[1-(4-cyanophenyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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

C40H54N4O3 — CID 86764858

IUPAC[1-(4-cyanophenyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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
SMILESCC1(C)CC[C@]2(C(=O)OCc3cn(-c4ccc(C#N)cc4)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C40H54N4O3/c1-35(2)18-20-40(34(46)47-25-27-24-44(43-42-27)28-10-8-26(23-41)9-11-28)21-19-38(6)29(30(40)22-35)12-13-32-37(5)16-15-33(45)36(3,4)31(37)14-17-39(32,38)7/h8-12,24,30-33,45H,13-22,25H2,1-7H3/t30-,31-,32+,33-,37-,38+,39+,40-/m0/s1
InChIKeyCFLLSGJHZYSKCD-FGGAGRPSSA-N
MW638.90 g/mol
LogP8.34
Rot. Bonds4

About [1-(4-cyanophenyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-cyanophenyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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 86764858) has the molecular formula C40H54N4O3 and a molecular weight of 638.90 g/mol. Its IUPAC name is [1-(4-cyanophenyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-cyanophenyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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 CID86764858
Molecular FormulaC40H54N4O3
Molecular Weight638.90 g/mol
Exact Mass638.42
IUPAC Name[1-(4-cyanophenyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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
SMILESCC1(C)CC[C@]2(C(=O)OCc3cn(-c4ccc(C#N)cc4)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C40H54N4O3/c1-35(2)18-20-40(34(46)47-25-27-24-44(43-42-27)28-10-8-26(23-41)9-11-28)21-19-38(6)29(30(40)22-35)12-13-32-37(5)16-15-33(45)36(3,4)31(37)14-17-39(32,38)7/h8-12,24,30-33,45H,13-22,25H2,1-7H3/t30-,31-,32+,33-,37-,38+,39+,40-/m0/s1
InChIKeyCFLLSGJHZYSKCD-FGGAGRPSSA-N
XLogP8.34
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.90
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-cyanophenyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-cyanophenyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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 86764858) is [1-(4-cyanophenyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-cyanophenyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-cyanophenyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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(C#N)cc4)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of [1-(4-cyanophenyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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 CFLLSGJHZYSKCD-FGGAGRPSSA-N. The full InChI is InChI=1S/C40H54N4O3/c1-35(2)18-20-40(34(46)47-25-27-24-44(43-42-27)28-10-8-26(23-41)9-11-28)21-19-38(6)29(30(40)22-35)12-13-32-37(5)16-15-33(45)36(3,4)31(37)14-17-39(32,38)7/h8-12,24,30-33,45H,13-22,25H2,1-7H3/t30-,31-,32+,33-,37-,38+,39+,40-/m0/s1.
What are the key properties of [1-(4-cyanophenyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-cyanophenyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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 638.90 g/mol, XLogP of 8.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyanophenyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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 86764858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).