6-[nonanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]hexanoic acid

C27H51NO13 — CID 101127531

About 6-[nonanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]hexanoic acid

6-[nonanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]hexanoic acid (PubChem CID 101127531) has the molecular formula C27H51NO13 and a molecular weight of 597.70 g/mol. Its IUPAC name is 6-[nonanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[nonanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]hexanoic acid
• PubChem CID: 101127531
• Molecular Formula: C27H51NO13
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.34
• IUPAC Name: 6-[nonanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]hexanoic acid
• SMILES: CCCCCCCCC(=O)N(CCCCCC(=O)O)C[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/C27H51NO13/c1-2-3-4-5-6-8-11-20(33)28(13-10-7-9-12-21(34)35)14-17(31)22(36)26(18(32)15-29)41-27-25(39)24(38)23(37)19(16-30)40-27/h17-19,22-27,29-32,36-39H,2-16H2,1H3,(H,34,35)/t17-,18+,19+,22+,23-,24-,25+,26+,27-/m0/s1
• InChIKey: LHTYKTIOBNCIDB-VEXRCSFYSA-N
• XLogP: -1.53
• TPSA: 237.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	-1.53
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[nonanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]hexanoic acid?

The IUPAC name of 6-[nonanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]hexanoic acid (CID 101127531) is 6-[nonanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]hexanoic acid.

What is the SMILES notation for 6-[nonanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]hexanoic acid?

The canonical SMILES for 6-[nonanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]hexanoic acid is CCCCCCCCC(=O)N(CCCCCC(=O)O)C[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 6-[nonanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]hexanoic acid?

The InChIKey is LHTYKTIOBNCIDB-VEXRCSFYSA-N. The full InChI is InChI=1S/C27H51NO13/c1-2-3-4-5-6-8-11-20(33)28(13-10-7-9-12-21(34)35)14-17(31)22(36)26(18(32)15-29)41-27-25(39)24(38)23(37)19(16-30)40-27/h17-19,22-27,29-32,36-39H,2-16H2,1H3,(H,34,35)/t17-,18+,19+,22+,23-,24-,25+,26+,27-/m0/s1.

What are the key properties of 6-[nonanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]hexanoic acid?

6-[nonanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]hexanoic acid has a molecular weight of 597.70 g/mol, XLogP of -1.53, 22 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[nonanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]hexanoic acid is sourced from PubChem (CID 101127531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).