(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[(Z)-octadec-9-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide

C31H59NO11 — CID 101135432

About (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[(Z)-octadec-9-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide

(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[(Z)-octadec-9-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide (PubChem CID 101135432) has the molecular formula C31H59NO11 and a molecular weight of 621.81 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[(Z)-octadec-9-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[(Z)-octadec-9-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
• PubChem CID: 101135432
• Molecular Formula: C31H59NO11
• Molecular Weight: 621.81 g/mol
• Exact Mass: 621.41
• IUPAC Name: (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[(Z)-octadec-9-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
• SMILES: CCCCCCCC/C=C\CCCCCCCCN(C)C(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
• InChI: InChI=1S/C31H59NO11/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(2)30(41)27(39)26(38)29(22(35)20-33)43-31-28(40)25(37)24(36)23(21-34)42-31/h10-11,22-29,31,33-40H,3-9,12-21H2,1-2H3/b11-10-/t22-,23-,24+,25+,26-,27-,28-,29-,31+/m1/s1
• InChIKey: AQMDCKUAIPDEHX-WCDQXOCPSA-N
• XLogP: 0.74
• TPSA: 200.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	621.81
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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 (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[(Z)-octadec-9-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?

The IUPAC name of (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[(Z)-octadec-9-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide (CID 101135432) is (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[(Z)-octadec-9-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide.

What is the SMILES notation for (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[(Z)-octadec-9-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?

The canonical SMILES for (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[(Z)-octadec-9-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide is CCCCCCCC/C=C\CCCCCCCCN(C)C(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.

What is the InChIKey of (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[(Z)-octadec-9-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?

The InChIKey is AQMDCKUAIPDEHX-WCDQXOCPSA-N. The full InChI is InChI=1S/C31H59NO11/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(2)30(41)27(39)26(38)29(22(35)20-33)43-31-28(40)25(37)24(36)23(21-34)42-31/h10-11,22-29,31,33-40H,3-9,12-21H2,1-2H3/b11-10-/t22-,23-,24+,25+,26-,27-,28-,29-,31+/m1/s1.

What are the key properties of (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[(Z)-octadec-9-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?

(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[(Z)-octadec-9-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide has a molecular weight of 621.81 g/mol, XLogP of 0.74, 24 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[(Z)-octadec-9-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide is sourced from PubChem (CID 101135432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).