sodium 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]hexanoate

C27H50NNaO13 — CID 101127530

About sodium 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]hexanoate

sodium 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]hexanoate (PubChem CID 101127530) has the molecular formula C27H50NNaO13 and a molecular weight of 619.68 g/mol. Its IUPAC name is sodium 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]hexanoate.

Molecular Properties

• Compound Name: sodium 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]hexanoate
• PubChem CID: 101127530
• Molecular Formula: C27H50NNaO13
• Molecular Weight: 619.68 g/mol
• Exact Mass: 619.32
• IUPAC Name: sodium 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]hexanoate
• 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.[Na+]
• InChI: InChI=1S/C27H51NO13.Na/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);/q;+1/p-1/t17-,18+,19+,22+,23-,24-,25+,26+,27-;/m0./s1
• InChIKey: QWRWYVCJPCGUGZ-LDYLYEHOSA-M
• XLogP: -5.86
• TPSA: 240.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	619.68
LogP ≤ 5	-5.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 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]hexanoate?

The IUPAC name of sodium 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]hexanoate (CID 101127530) is sodium 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]hexanoate.

What is the SMILES notation for sodium 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]hexanoate?

The canonical SMILES for sodium 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]hexanoate 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.[Na+].

What is the InChIKey of sodium 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]hexanoate?

The InChIKey is QWRWYVCJPCGUGZ-LDYLYEHOSA-M. The full InChI is InChI=1S/C27H51NO13.Na/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);/q;+1/p-1/t17-,18+,19+,22+,23-,24-,25+,26+,27-;/m0./s1.

What are the key properties of sodium 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]hexanoate?

sodium 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]hexanoate has a molecular weight of 619.68 g/mol, XLogP of -5.86, 22 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 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]hexanoate is sourced from PubChem (CID 101127530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).