(2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6S)-6-[(E,2R,3S)-2-amino-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C36H67NO17 — CID 125032913

About (2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6S)-6-[(E,2R,3S)-2-amino-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6S)-6-[(E,2R,3S)-2-amino-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 125032913) has the molecular formula C36H67NO17 and a molecular weight of 785.92 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6S)-6-[(E,2R,3S)-2-amino-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6S)-6-[(E,2R,3S)-2-amino-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 125032913
• Molecular Formula: C36H67NO17
• Molecular Weight: 785.92 g/mol
• Exact Mass: 785.44
• IUPAC Name: (2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6S)-6-[(E,2R,3S)-2-amino-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](N)CO[C@H]1O[C@@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(O)[C@@H]2O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C36H67NO17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(41)20(37)19-49-34-30(47)27(44)32(23(17-39)51-34)54-36-31(48)28(45)33(24(18-40)52-36)53-35-29(46)26(43)25(42)22(16-38)50-35/h14-15,20-36,38-48H,2-13,16-19,37H2,1H3/b15-14+/t20-,21+,22-,23+,24-,25+,26-,27+,28?,29+,30+,31+,32+,33-,34+,35+,36+/m1/s1
• InChIKey: GRGNVOCPFLXGDQ-JBPIZKIRSA-N
• XLogP: -2.60
• TPSA: 303.93 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.92
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6S)-6-[(E,2R,3S)-2-amino-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6S)-6-[(E,2R,3S)-2-amino-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 125032913) is (2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6S)-6-[(E,2R,3S)-2-amino-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6S)-6-[(E,2R,3S)-2-amino-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6S)-6-[(E,2R,3S)-2-amino-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](N)CO[C@H]1O[C@@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(O)[C@@H]2O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6S)-6-[(E,2R,3S)-2-amino-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is GRGNVOCPFLXGDQ-JBPIZKIRSA-N. The full InChI is InChI=1S/C36H67NO17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(41)20(37)19-49-34-30(47)27(44)32(23(17-39)51-34)54-36-31(48)28(45)33(24(18-40)52-36)53-35-29(46)26(43)25(42)22(16-38)50-35/h14-15,20-36,38-48H,2-13,16-19,37H2,1H3/b15-14+/t20-,21+,22-,23+,24-,25+,26-,27+,28?,29+,30+,31+,32+,33-,34+,35+,36+/m1/s1.

What are the key properties of (2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6S)-6-[(E,2R,3S)-2-amino-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6S)-6-[(E,2R,3S)-2-amino-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 785.92 g/mol, XLogP of -2.60, 24 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6S)-6-[(E,2R,3S)-2-amino-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 125032913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).