[1-(2-nitrophenyl)triazol-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

C39H54N4O6 — CID 162658013

IUPAC[1-(2-nitrophenyl)triazol-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[N+](=O)[O-])nn1
InChIInChI=1S/C39H54N4O6/c1-27(15-11-17-29(3)36(45)49-26-30-25-42(41-40-30)31-18-8-9-19-32(31)43(47)48)13-10-14-28(2)16-12-20-34-38(6)23-22-35(44)37(4,5)33(38)21-24-39(34,7)46/h8-9,13,16-19,25,33-34,46H,10-12,14-15,20-24,26H2,1-7H3/b27-13+,28-16+,29-17+/t33-,34-,38+,39-/m1/s1
InChIKeyQJYSTGGUQAOWGL-AAMNLDCISA-N
MW674.88 g/mol
LogP8.57
Rot. Bonds14

About [1-(2-nitrophenyl)triazol-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-(2-nitrophenyl)triazol-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 162658013) has the molecular formula C39H54N4O6 and a molecular weight of 674.88 g/mol. Its IUPAC name is [1-(2-nitrophenyl)triazol-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-(2-nitrophenyl)triazol-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 CID162658013
Molecular FormulaC39H54N4O6
Molecular Weight674.88 g/mol
Exact Mass674.40
IUPAC Name[1-(2-nitrophenyl)triazol-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[N+](=O)[O-])nn1
InChIInChI=1S/C39H54N4O6/c1-27(15-11-17-29(3)36(45)49-26-30-25-42(41-40-30)31-18-8-9-19-32(31)43(47)48)13-10-14-28(2)16-12-20-34-38(6)23-22-35(44)37(4,5)33(38)21-24-39(34,7)46/h8-9,13,16-19,25,33-34,46H,10-12,14-15,20-24,26H2,1-7H3/b27-13+,28-16+,29-17+/t33-,34-,38+,39-/m1/s1
InChIKeyQJYSTGGUQAOWGL-AAMNLDCISA-N
XLogP8.57
TPSA137.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.88
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-nitrophenyl)triazol-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-(2-nitrophenyl)triazol-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 162658013) is [1-(2-nitrophenyl)triazol-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-(2-nitrophenyl)triazol-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-(2-nitrophenyl)triazol-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[N+](=O)[O-])nn1.
What is the InChIKey of [1-(2-nitrophenyl)triazol-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 QJYSTGGUQAOWGL-AAMNLDCISA-N. The full InChI is InChI=1S/C39H54N4O6/c1-27(15-11-17-29(3)36(45)49-26-30-25-42(41-40-30)31-18-8-9-19-32(31)43(47)48)13-10-14-28(2)16-12-20-34-38(6)23-22-35(44)37(4,5)33(38)21-24-39(34,7)46/h8-9,13,16-19,25,33-34,46H,10-12,14-15,20-24,26H2,1-7H3/b27-13+,28-16+,29-17+/t33-,34-,38+,39-/m1/s1.
What are the key properties of [1-(2-nitrophenyl)triazol-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-(2-nitrophenyl)triazol-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 674.88 g/mol, XLogP of 8.57, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-nitrophenyl)triazol-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 162658013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).