(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-nonadecyl-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide

C31H61NO11 — CID 176616141

About (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-nonadecyl-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide

(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-nonadecyl-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide (PubChem CID 176616141) has the molecular formula C31H61NO11 and a molecular weight of 623.83 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-nonadecyl-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-nonadecyl-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
• PubChem CID: 176616141
• Molecular Formula: C31H61NO11
• Molecular Weight: 623.83 g/mol
• Exact Mass: 623.42
• IUPAC Name: (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-nonadecyl-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
• SMILES: CCCCCCCCCCCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)[C@H](O)CO
• InChI: InChI=1S/C31H61NO11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32-30(41)27(39)26(38)29(22(35)20-33)43-31-28(40)25(37)24(36)23(21-34)42-31/h22-29,31,33-40H,2-21H2,1H3,(H,32,41)/t22-,23?,24-,25+,26-,27-,28?,29-,31-/m1/s1
• InChIKey: UHWNQXPIVFPPLP-FENPKIOASA-N
• XLogP: 1.01
• TPSA: 209.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	623.83
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-nonadecyl-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?

The IUPAC name of (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-nonadecyl-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide (CID 176616141) is (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-nonadecyl-4-[(2R,4S,5S)-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-nonadecyl-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?

The canonical SMILES for (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-nonadecyl-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide is CCCCCCCCCCCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)[C@H](O)CO.

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

The InChIKey is UHWNQXPIVFPPLP-FENPKIOASA-N. The full InChI is InChI=1S/C31H61NO11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32-30(41)27(39)26(38)29(22(35)20-33)43-31-28(40)25(37)24(36)23(21-34)42-31/h22-29,31,33-40H,2-21H2,1H3,(H,32,41)/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-nonadecyl-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?

(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-nonadecyl-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide has a molecular weight of 623.83 g/mol, XLogP of 1.01, 26 rotatable bonds, 9 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-nonadecyl-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide is sourced from PubChem (CID 176616141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).