(2R,3R,4S,5R)-N-(8-aminooctyl)-2,3,5,6-tetrahydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide

C20H40N2O11 — CID 142036976

About (2R,3R,4S,5R)-N-(8-aminooctyl)-2,3,5,6-tetrahydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide

(2R,3R,4S,5R)-N-(8-aminooctyl)-2,3,5,6-tetrahydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide (PubChem CID 142036976) has the molecular formula C20H40N2O11 and a molecular weight of 484.54 g/mol. Its IUPAC name is (2R,3R,4S,5R)-N-(8-aminooctyl)-2,3,5,6-tetrahydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-N-(8-aminooctyl)-2,3,5,6-tetrahydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
• PubChem CID: 142036976
• Molecular Formula: C20H40N2O11
• Molecular Weight: 484.54 g/mol
• Exact Mass: 484.26
• IUPAC Name: (2R,3R,4S,5R)-N-(8-aminooctyl)-2,3,5,6-tetrahydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
• SMILES: NCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O[C@@H]1OC(CO)[C@H](O)C(O)C1O)[C@H](O)CO
• InChI: InChI=1S/C20H40N2O11/c21-7-5-3-1-2-4-6-8-22-19(31)16(29)15(28)18(11(25)9-23)33-20-17(30)14(27)13(26)12(10-24)32-20/h11-18,20,23-30H,1-10,21H2,(H,22,31)/t11-,12?,13+,14?,15-,16-,17?,18+,20+/m1/s1
• InChIKey: MWMYQCUHNBPIIV-UZGMOIAISA-N
• XLogP: -4.34
• TPSA: 235.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	484.54
LogP ≤ 5	-4.34
H-Bond Donors ≤ 5	10
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 (2R,3R,4S,5R)-N-(8-aminooctyl)-2,3,5,6-tetrahydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?

The IUPAC name of (2R,3R,4S,5R)-N-(8-aminooctyl)-2,3,5,6-tetrahydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide (CID 142036976) is (2R,3R,4S,5R)-N-(8-aminooctyl)-2,3,5,6-tetrahydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide.

What is the SMILES notation for (2R,3R,4S,5R)-N-(8-aminooctyl)-2,3,5,6-tetrahydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?

The canonical SMILES for (2R,3R,4S,5R)-N-(8-aminooctyl)-2,3,5,6-tetrahydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide is NCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O[C@@H]1OC(CO)[C@H](O)C(O)C1O)[C@H](O)CO.

What is the InChIKey of (2R,3R,4S,5R)-N-(8-aminooctyl)-2,3,5,6-tetrahydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?

The InChIKey is MWMYQCUHNBPIIV-UZGMOIAISA-N. The full InChI is InChI=1S/C20H40N2O11/c21-7-5-3-1-2-4-6-8-22-19(31)16(29)15(28)18(11(25)9-23)33-20-17(30)14(27)13(26)12(10-24)32-20/h11-18,20,23-30H,1-10,21H2,(H,22,31)/t11-,12?,13+,14?,15-,16-,17?,18+,20+/m1/s1.

What are the key properties of (2R,3R,4S,5R)-N-(8-aminooctyl)-2,3,5,6-tetrahydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?

(2R,3R,4S,5R)-N-(8-aminooctyl)-2,3,5,6-tetrahydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide has a molecular weight of 484.54 g/mol, XLogP of -4.34, 16 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-N-(8-aminooctyl)-2,3,5,6-tetrahydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide is sourced from PubChem (CID 142036976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).