[(2S)-2-nonanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate

C38H70O15 — CID 5327039

About [(2S)-2-nonanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate

[(2S)-2-nonanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate (PubChem CID 5327039) has the molecular formula C38H70O15 and a molecular weight of 766.96 g/mol. Its IUPAC name is [(2S)-2-nonanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate.

Molecular Properties

• Compound Name: [(2S)-2-nonanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate
• PubChem CID: 5327039
• Molecular Formula: C38H70O15
• Molecular Weight: 766.96 g/mol
• Exact Mass: 766.47
• IUPAC Name: [(2S)-2-nonanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCC
• InChI: InChI=1S/C38H70O15/c1-3-5-7-9-11-12-13-14-15-17-18-20-29(40)48-23-26(51-30(41)21-19-16-10-8-6-4-2)24-49-37-36(47)34(45)32(43)28(53-37)25-50-38-35(46)33(44)31(42)27(22-39)52-38/h26-28,31-39,42-47H,3-25H2,1-2H3/t26-,27+,28+,31+,32+,33+,34+,35-,36+,37-,38+/m1/s1
• InChIKey: QOVVWXAHWGGPFD-SDWUXNHPSA-N
• XLogP: 2.53
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.96
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-nonanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate?

The IUPAC name of [(2S)-2-nonanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate (CID 5327039) is [(2S)-2-nonanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate.

What is the SMILES notation for [(2S)-2-nonanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate?

The canonical SMILES for [(2S)-2-nonanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCC.

What is the InChIKey of [(2S)-2-nonanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate?

The InChIKey is QOVVWXAHWGGPFD-SDWUXNHPSA-N. The full InChI is InChI=1S/C38H70O15/c1-3-5-7-9-11-12-13-14-15-17-18-20-29(40)48-23-26(51-30(41)21-19-16-10-8-6-4-2)24-49-37-36(47)34(45)32(43)28(53-37)25-50-38-35(46)33(44)31(42)27(22-39)52-38/h26-28,31-39,42-47H,3-25H2,1-2H3/t26-,27+,28+,31+,32+,33+,34+,35-,36+,37-,38+/m1/s1.

What are the key properties of [(2S)-2-nonanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate?

[(2S)-2-nonanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate has a molecular weight of 766.96 g/mol, XLogP of 2.53, 29 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-nonanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate is sourced from PubChem (CID 5327039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).