(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal

C47H89NO15 — CID 87330116

About (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal

(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal (PubChem CID 87330116) has the molecular formula C47H89NO15 and a molecular weight of 908.22 g/mol. Its IUPAC name is (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

• Compound Name: (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
• PubChem CID: 87330116
• Molecular Formula: C47H89NO15
• Molecular Weight: 908.22 g/mol
• Exact Mass: 907.62
• IUPAC Name: (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
• SMILES: CCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CC/C=C(\C)CCCCCCCCC.O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
• InChI: InChI=1S/C41H77NO9.C6H12O6/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-35(45)40(49)42-33(31-50-41-39(48)38(47)37(46)36(30-43)51-41)34(44)28-25-21-23-27-32(3)26-22-19-17-11-9-7-5-2;7-1-3(9)5(11)6(12)4(10)2-8/h25,27-28,33-39,41,43-48H,4-24,26,29-31H2,1-3H3,(H,42,49);1,3-6,8-12H,2H2/b28-25+,32-27+;/t33-,34+,35+,36+,37+,38-,39+,41+;3-,4+,5+,6-/m00/s1
• InChIKey: ICDCZRROCRJXKJ-OLYOMSHJSA-N
• XLogP: 3.15
• TPSA: 287.16 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.22
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal?

The IUPAC name of (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal (CID 87330116) is (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal.

What is the SMILES notation for (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal?

The canonical SMILES for (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal is CCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CC/C=C(\C)CCCCCCCCC.O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.

What is the InChIKey of (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal?

The InChIKey is ICDCZRROCRJXKJ-OLYOMSHJSA-N. The full InChI is InChI=1S/C41H77NO9.C6H12O6/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-35(45)40(49)42-33(31-50-41-39(48)38(47)37(46)36(30-43)51-41)34(44)28-25-21-23-27-32(3)26-22-19-17-11-9-7-5-2;7-1-3(9)5(11)6(12)4(10)2-8/h25,27-28,33-39,41,43-48H,4-24,26,29-31H2,1-3H3,(H,42,49);1,3-6,8-12H,2H2/b28-25+,32-27+;/t33-,34+,35+,36+,37+,38-,39+,41+;3-,4+,5+,6-/m00/s1.

What are the key properties of (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal?

(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 908.22 g/mol, XLogP of 3.15, 37 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 87330116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).