N'-[3-[(3R)-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropyl]hexanediamide

C29H51N3O17 — CID 130402317

About N'-[3-[(3R)-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropyl]hexanediamide

N'-[3-[(3R)-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropyl]hexanediamide (PubChem CID 130402317) has the molecular formula C29H51N3O17 and a molecular weight of 713.73 g/mol. Its IUPAC name is N'-[3-[(3R)-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropyl]hexanediamide.

Molecular Properties

• Compound Name: N'-[3-[(3R)-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropyl]hexanediamide
• PubChem CID: 130402317
• Molecular Formula: C29H51N3O17
• Molecular Weight: 713.73 g/mol
• Exact Mass: 713.32
• IUPAC Name: N'-[3-[(3R)-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropyl]hexanediamide
• SMILES: CC(=O)NC1C(OC2C(O)C(CO)OC(OCCCNC(=O)CCCCC(N)=O)[C@@H]2O[C@@H]2OC(C)[C@@H](O)[C@@H](O)C2O)OC(CO)C(O)C1O
• InChI: InChI=1S/C29H51N3O17/c1-12-19(38)23(42)24(43)28(45-12)49-26-25(48-27-18(32-13(2)35)22(41)20(39)14(10-33)46-27)21(40)15(11-34)47-29(26)44-9-5-8-31-17(37)7-4-3-6-16(30)36/h12,14-15,18-29,33-34,38-43H,3-11H2,1-2H3,(H2,30,36)(H,31,37)(H,32,35)/t12?,14?,15?,18?,19-,20?,21?,22?,23-,24?,25?,26-,27?,28+,29?/m1/s1
• InChIKey: ILJOXCJNELYFGL-VDVPAEFXSA-N
• XLogP: -5.83
• TPSA: 318.51 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.73
LogP ≤ 5	-5.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(3R)-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropyl]hexanediamide?

The IUPAC name of N'-[3-[(3R)-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropyl]hexanediamide (CID 130402317) is N'-[3-[(3R)-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropyl]hexanediamide.

What is the SMILES notation for N'-[3-[(3R)-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropyl]hexanediamide?

The canonical SMILES for N'-[3-[(3R)-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropyl]hexanediamide is CC(=O)NC1C(OC2C(O)C(CO)OC(OCCCNC(=O)CCCCC(N)=O)[C@@H]2O[C@@H]2OC(C)[C@@H](O)[C@@H](O)C2O)OC(CO)C(O)C1O.

What is the InChIKey of N'-[3-[(3R)-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropyl]hexanediamide?

The InChIKey is ILJOXCJNELYFGL-VDVPAEFXSA-N. The full InChI is InChI=1S/C29H51N3O17/c1-12-19(38)23(42)24(43)28(45-12)49-26-25(48-27-18(32-13(2)35)22(41)20(39)14(10-33)46-27)21(40)15(11-34)47-29(26)44-9-5-8-31-17(37)7-4-3-6-16(30)36/h12,14-15,18-29,33-34,38-43H,3-11H2,1-2H3,(H2,30,36)(H,31,37)(H,32,35)/t12?,14?,15?,18?,19-,20?,21?,22?,23-,24?,25?,26-,27?,28+,29?/m1/s1.

What are the key properties of N'-[3-[(3R)-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropyl]hexanediamide?

N'-[3-[(3R)-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropyl]hexanediamide has a molecular weight of 713.73 g/mol, XLogP of -5.83, 17 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[(3R)-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropyl]hexanediamide is sourced from PubChem (CID 130402317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).