[1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-heptadec-9-enoate

C39H72O10 — CID 138282517

IUPAC[1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-heptadec-9-enoate
SMILESCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCC
InChIInChI=1S/C39H72O10/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-35(42)48-32(31-47-39-38(45)37(44)36(43)33(29-40)49-39)30-46-34(41)27-25-23-21-19-14-12-10-8-6-4-2/h15-16,32-33,36-40,43-45H,3-14,17-31H2,1-2H3/b16-15-
InChIKeyVQSYUKQVQDYMMY-NXVVXOECSA-N
MW701.00 g/mol
LogP10.40
Rot. Bonds34

About [1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-heptadec-9-enoate

[1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-heptadec-9-enoate (PubChem CID 138282517) has the molecular formula C39H72O10 and a molecular weight of 701.00 g/mol. Its IUPAC name is [1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-heptadec-9-enoate.

Molecular Properties

Compound Name[1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-heptadec-9-enoate
PubChem CID138282517
Molecular FormulaC39H72O10
Molecular Weight701.00 g/mol
Exact Mass700.51
IUPAC Name[1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-heptadec-9-enoate
SMILESCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCC
InChIInChI=1S/C39H72O10/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-35(42)48-32(31-47-39-38(45)37(44)36(43)33(29-40)49-39)30-46-34(41)27-25-23-21-19-14-12-10-8-6-4-2/h15-16,32-33,36-40,43-45H,3-14,17-31H2,1-2H3/b16-15-
InChIKeyVQSYUKQVQDYMMY-NXVVXOECSA-N
XLogP10.40
TPSA152.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms49
Complexity822

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.00
LogP ≤ 510.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-heptadec-9-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-heptadec-9-enoate?
The IUPAC name of [1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-heptadec-9-enoate (CID 138282517) is [1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-heptadec-9-enoate.
What is the SMILES notation for [1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-heptadec-9-enoate?
The canonical SMILES for [1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-heptadec-9-enoate is CCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCC.
What is the InChIKey of [1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-heptadec-9-enoate?
The InChIKey is VQSYUKQVQDYMMY-NXVVXOECSA-N. The full InChI is InChI=1S/C39H72O10/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-35(42)48-32(31-47-39-38(45)37(44)36(43)33(29-40)49-39)30-46-34(41)27-25-23-21-19-14-12-10-8-6-4-2/h15-16,32-33,36-40,43-45H,3-14,17-31H2,1-2H3/b16-15-.
What are the key properties of [1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-heptadec-9-enoate?
[1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-heptadec-9-enoate has a molecular weight of 701.00 g/mol, XLogP of 10.40, 34 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-heptadec-9-enoate is sourced from PubChem (CID 138282517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).