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

C40H57N3O4 — CID 127033442

IUPAC(1-benzyltriazol-4-yl)methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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(Cc4ccccc4)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C40H57N3O4/c1-35(2)18-20-40(34(46)47-25-28-24-43(42-41-28)23-27-10-8-7-9-11-27)21-19-38(5)29(30(40)22-35)12-13-32-36(3)16-15-33(45)37(4,26-44)31(36)14-17-39(32,38)6/h7-12,24,30-33,44-45H,13-23,25-26H2,1-6H3/t30-,31+,32+,33-,36-,37-,38+,39+,40-/m0/s1
InChIKeyYOAOALYOPVXTDB-FQBGPNSXSA-N
MW643.91 g/mol
LogP7.50
Rot. Bonds6

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

(1-benzyltriazol-4-yl)methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 127033442) has the molecular formula C40H57N3O4 and a molecular weight of 643.91 g/mol. Its IUPAC name is (1-benzyltriazol-4-yl)methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

Compound Name(1-benzyltriazol-4-yl)methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID127033442
Molecular FormulaC40H57N3O4
Molecular Weight643.91 g/mol
Exact Mass643.43
IUPAC Name(1-benzyltriazol-4-yl)methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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(Cc4ccccc4)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C40H57N3O4/c1-35(2)18-20-40(34(46)47-25-28-24-43(42-41-28)23-27-10-8-7-9-11-27)21-19-38(5)29(30(40)22-35)12-13-32-36(3)16-15-33(45)37(4,26-44)31(36)14-17-39(32,38)6/h7-12,24,30-33,44-45H,13-23,25-26H2,1-6H3/t30-,31+,32+,33-,36-,37-,38+,39+,40-/m0/s1
InChIKeyYOAOALYOPVXTDB-FQBGPNSXSA-N
XLogP7.50
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.91
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1-benzyltriazol-4-yl)methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-benzyltriazol-4-yl)methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The IUPAC name of (1-benzyltriazol-4-yl)methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 127033442) is (1-benzyltriazol-4-yl)methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.
What is the SMILES notation for (1-benzyltriazol-4-yl)methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The canonical SMILES for (1-benzyltriazol-4-yl)methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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(Cc4ccccc4)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (1-benzyltriazol-4-yl)methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The InChIKey is YOAOALYOPVXTDB-FQBGPNSXSA-N. The full InChI is InChI=1S/C40H57N3O4/c1-35(2)18-20-40(34(46)47-25-28-24-43(42-41-28)23-27-10-8-7-9-11-27)21-19-38(5)29(30(40)22-35)12-13-32-36(3)16-15-33(45)37(4,26-44)31(36)14-17-39(32,38)6/h7-12,24,30-33,44-45H,13-23,25-26H2,1-6H3/t30-,31+,32+,33-,36-,37-,38+,39+,40-/m0/s1.
What are the key properties of (1-benzyltriazol-4-yl)methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
(1-benzyltriazol-4-yl)methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 643.91 g/mol, XLogP of 7.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyltriazol-4-yl)methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 127033442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).