(1-phenyltriazol-4-yl)methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate

C39H55N3O4 — CID 162652476

IUPAC(1-phenyltriazol-4-yl)methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate
SMILESC/C(=C\CC/C(C)=C/CC[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@H]2CC[C@@]1(C)O)CC/C=C(\C)C(=O)OCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C39H55N3O4/c1-28(16-12-18-30(3)36(44)46-27-31-26-42(41-40-31)32-19-9-8-10-20-32)14-11-15-29(2)17-13-21-34-38(6)24-23-35(43)37(4,5)33(38)22-25-39(34,7)45/h8-10,14,17-20,26,33-34,45H,11-13,15-16,21-25,27H2,1-7H3/b28-14+,29-17+,30-18+/t33-,34-,38+,39-/m1/s1
InChIKeyPYGSACDNJZIUIP-MBCDRGPYSA-N
MW629.89 g/mol
LogP8.66
Rot. Bonds13

About (1-phenyltriazol-4-yl)methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate

(1-phenyltriazol-4-yl)methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate (PubChem CID 162652476) has the molecular formula C39H55N3O4 and a molecular weight of 629.89 g/mol. Its IUPAC name is (1-phenyltriazol-4-yl)methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate.

Molecular Properties

Compound Name(1-phenyltriazol-4-yl)methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate
PubChem CID162652476
Molecular FormulaC39H55N3O4
Molecular Weight629.89 g/mol
Exact Mass629.42
IUPAC Name(1-phenyltriazol-4-yl)methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate
SMILESC/C(=C\CC/C(C)=C/CC[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@H]2CC[C@@]1(C)O)CC/C=C(\C)C(=O)OCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C39H55N3O4/c1-28(16-12-18-30(3)36(44)46-27-31-26-42(41-40-31)32-19-9-8-10-20-32)14-11-15-29(2)17-13-21-34-38(6)24-23-35(43)37(4,5)33(38)22-25-39(34,7)45/h8-10,14,17-20,26,33-34,45H,11-13,15-16,21-25,27H2,1-7H3/b28-14+,29-17+,30-18+/t33-,34-,38+,39-/m1/s1
InChIKeyPYGSACDNJZIUIP-MBCDRGPYSA-N
XLogP8.66
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.89
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1-phenyltriazol-4-yl)methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-phenyltriazol-4-yl)methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate?
The IUPAC name of (1-phenyltriazol-4-yl)methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate (CID 162652476) is (1-phenyltriazol-4-yl)methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate.
What is the SMILES notation for (1-phenyltriazol-4-yl)methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate?
The canonical SMILES for (1-phenyltriazol-4-yl)methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate is C/C(=C\CC/C(C)=C/CC[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@H]2CC[C@@]1(C)O)CC/C=C(\C)C(=O)OCc1cn(-c2ccccc2)nn1.
What is the InChIKey of (1-phenyltriazol-4-yl)methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate?
The InChIKey is PYGSACDNJZIUIP-MBCDRGPYSA-N. The full InChI is InChI=1S/C39H55N3O4/c1-28(16-12-18-30(3)36(44)46-27-31-26-42(41-40-31)32-19-9-8-10-20-32)14-11-15-29(2)17-13-21-34-38(6)24-23-35(43)37(4,5)33(38)22-25-39(34,7)45/h8-10,14,17-20,26,33-34,45H,11-13,15-16,21-25,27H2,1-7H3/b28-14+,29-17+,30-18+/t33-,34-,38+,39-/m1/s1.
What are the key properties of (1-phenyltriazol-4-yl)methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate?
(1-phenyltriazol-4-yl)methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate has a molecular weight of 629.89 g/mol, XLogP of 8.66, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltriazol-4-yl)methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate is sourced from PubChem (CID 162652476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).