[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propoxy]-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate

C45H84O15 — CID 163062677

About [(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propoxy]-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate

[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propoxy]-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate (PubChem CID 163062677) has the molecular formula C45H84O15 and a molecular weight of 865.15 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propoxy]-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propoxy]-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate
• PubChem CID: 163062677
• Molecular Formula: C45H84O15
• Molecular Weight: 865.15 g/mol
• Exact Mass: 864.58
• IUPAC Name: [(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propoxy]-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate
• SMILES: CC(C)CCCCCCCCCCCC(=O)OC[C@H](O)CO[C@@H]1O[C@@H](COC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O
• InChI: InChI=1S/C45H84O15/c1-31(2)23-19-15-11-7-5-9-13-17-21-25-36(48)55-28-33(47)29-57-44-42(54)43(60-45-41(53)40(52)38(50)34(27-46)58-45)39(51)35(59-44)30-56-37(49)26-22-18-14-10-6-8-12-16-20-24-32(3)4/h31-35,38-47,50-54H,5-30H2,1-4H3/t33-,34+,35-,38-,39+,40+,41-,42+,43-,44+,45-/m0/s1
• InChIKey: SJJVZUVBVKZIAT-SIOADFNRSA-N
• XLogP: 4.98
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.15
LogP ≤ 5	4.98
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,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propoxy]-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate?

The IUPAC name of [(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propoxy]-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate (CID 163062677) is [(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propoxy]-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propoxy]-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propoxy]-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate is CC(C)CCCCCCCCCCCC(=O)OC[C@H](O)CO[C@@H]1O[C@@H](COC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O.

What is the InChIKey of [(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propoxy]-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate?

The InChIKey is SJJVZUVBVKZIAT-SIOADFNRSA-N. The full InChI is InChI=1S/C45H84O15/c1-31(2)23-19-15-11-7-5-9-13-17-21-25-36(48)55-28-33(47)29-57-44-42(54)43(60-45-41(53)40(52)38(50)34(27-46)58-45)39(51)35(59-44)30-56-37(49)26-22-18-14-10-6-8-12-16-20-24-32(3)4/h31-35,38-47,50-54H,5-30H2,1-4H3/t33-,34+,35-,38-,39+,40+,41-,42+,43-,44+,45-/m0/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propoxy]-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate?

[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propoxy]-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate has a molecular weight of 865.15 g/mol, XLogP of 4.98, 34 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propoxy]-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate is sourced from PubChem (CID 163062677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).