[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-2,3-di(nonanoyl)-6-oxotetradecyl] nonanoate

C42H78O10 — CID 166527972

About [(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-2,3-di(nonanoyl)-6-oxotetradecyl] nonanoate

[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-2,3-di(nonanoyl)-6-oxotetradecyl] nonanoate (PubChem CID 166527972) has the molecular formula C42H78O10 and a molecular weight of 743.08 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-2,3-di(nonanoyl)-6-oxotetradecyl] nonanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-2,3-di(nonanoyl)-6-oxotetradecyl] nonanoate
• PubChem CID: 166527972
• Molecular Formula: C42H78O10
• Molecular Weight: 743.08 g/mol
• Exact Mass: 742.56
• IUPAC Name: [(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-2,3-di(nonanoyl)-6-oxotetradecyl] nonanoate
• SMILES: CCCCCCCCC(=O)OC[C@](O)(C(=O)CCCCCCCC)[C@](O)(C(=O)CCCCCCCC)[C@H](O)[C@@](O)(CO)C(=O)CCCCCCCC
• InChI: InChI=1S/C42H78O10/c1-5-9-13-17-21-25-29-35(44)40(49,33-43)39(48)42(51,37(46)31-27-23-19-15-11-7-3)41(50,36(45)30-26-22-18-14-10-6-2)34-52-38(47)32-28-24-20-16-12-8-4/h39,43,48-51H,5-34H2,1-4H3/t39-,40-,41+,42+/m1/s1
• InChIKey: GUVXDHHSZHCHNH-GLGKVNTQSA-N
• XLogP: 7.79
• TPSA: 178.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.08
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-2,3-di(nonanoyl)-6-oxotetradecyl] nonanoate?

The IUPAC name of [(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-2,3-di(nonanoyl)-6-oxotetradecyl] nonanoate (CID 166527972) is [(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-2,3-di(nonanoyl)-6-oxotetradecyl] nonanoate.

What is the SMILES notation for [(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-2,3-di(nonanoyl)-6-oxotetradecyl] nonanoate?

The canonical SMILES for [(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-2,3-di(nonanoyl)-6-oxotetradecyl] nonanoate is CCCCCCCCC(=O)OC[C@](O)(C(=O)CCCCCCCC)[C@](O)(C(=O)CCCCCCCC)[C@H](O)[C@@](O)(CO)C(=O)CCCCCCCC.

What is the InChIKey of [(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-2,3-di(nonanoyl)-6-oxotetradecyl] nonanoate?

The InChIKey is GUVXDHHSZHCHNH-GLGKVNTQSA-N. The full InChI is InChI=1S/C42H78O10/c1-5-9-13-17-21-25-29-35(44)40(49,33-43)39(48)42(51,37(46)31-27-23-19-15-11-7-3)41(50,36(45)30-26-22-18-14-10-6-2)34-52-38(47)32-28-24-20-16-12-8-4/h39,43,48-51H,5-34H2,1-4H3/t39-,40-,41+,42+/m1/s1.

What are the key properties of [(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-2,3-di(nonanoyl)-6-oxotetradecyl] nonanoate?

[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-2,3-di(nonanoyl)-6-oxotetradecyl] nonanoate has a molecular weight of 743.08 g/mol, XLogP of 7.79, 37 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-2,3-di(nonanoyl)-6-oxotetradecyl] nonanoate is sourced from PubChem (CID 166527972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).