7-methoxyheptyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate

C37H58N6O14 — CID 131972209

IUPAC7-methoxyheptyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCOCCCCCCCOC(=O)CCn1c(=O)n(CCC(=O)OCCn2c(=O)n(CCO)c(=O)n(CCOC)c2=O)c(=O)n(CC(=O)CCC2CCCCC2)c1=O
InChIInChI=1S/C37H58N6O14/c1-54-23-9-4-3-5-10-24-56-30(46)15-17-38-32(48)39(37(53)43(36(38)52)27-29(45)14-13-28-11-7-6-8-12-28)18-16-31(47)57-26-21-42-34(50)40(19-22-44)33(49)41(35(42)51)20-25-55-2/h28,44H,3-27H2,1-2H3
InChIKeySHECZFKXOLFGNC-UHFFFAOYSA-N
MW810.90 g/mol
LogP-0.61
Rot. Bonds27

About 7-methoxyheptyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate

7-methoxyheptyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (PubChem CID 131972209) has the molecular formula C37H58N6O14 and a molecular weight of 810.90 g/mol. Its IUPAC name is 7-methoxyheptyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.

Molecular Properties

Compound Name7-methoxyheptyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
PubChem CID131972209
Molecular FormulaC37H58N6O14
Molecular Weight810.90 g/mol
Exact Mass810.40
IUPAC Name7-methoxyheptyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCOCCCCCCCOC(=O)CCn1c(=O)n(CCC(=O)OCCn2c(=O)n(CCO)c(=O)n(CCOC)c2=O)c(=O)n(CC(=O)CCC2CCCCC2)c1=O
InChIInChI=1S/C37H58N6O14/c1-54-23-9-4-3-5-10-24-56-30(46)15-17-38-32(48)39(37(53)43(36(38)52)27-29(45)14-13-28-11-7-6-8-12-28)18-16-31(47)57-26-21-42-34(50)40(19-22-44)33(49)41(35(42)51)20-25-55-2/h28,44H,3-27H2,1-2H3
InChIKeySHECZFKXOLFGNC-UHFFFAOYSA-N
XLogP-0.61
TPSA240.36 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.90
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 7-methoxyheptyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methoxyheptyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The IUPAC name of 7-methoxyheptyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (CID 131972209) is 7-methoxyheptyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.
What is the SMILES notation for 7-methoxyheptyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The canonical SMILES for 7-methoxyheptyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is COCCCCCCCOC(=O)CCn1c(=O)n(CCC(=O)OCCn2c(=O)n(CCO)c(=O)n(CCOC)c2=O)c(=O)n(CC(=O)CCC2CCCCC2)c1=O.
What is the InChIKey of 7-methoxyheptyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The InChIKey is SHECZFKXOLFGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58N6O14/c1-54-23-9-4-3-5-10-24-56-30(46)15-17-38-32(48)39(37(53)43(36(38)52)27-29(45)14-13-28-11-7-6-8-12-28)18-16-31(47)57-26-21-42-34(50)40(19-22-44)33(49)41(35(42)51)20-25-55-2/h28,44H,3-27H2,1-2H3.
What are the key properties of 7-methoxyheptyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
7-methoxyheptyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate has a molecular weight of 810.90 g/mol, XLogP of -0.61, 27 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxyheptyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is sourced from PubChem (CID 131972209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).