N-[(2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C29H49NO20 — CID 54198093

About N-[(2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 54198093) has the molecular formula C29H49NO20 and a molecular weight of 731.70 g/mol. Its IUPAC name is N-[(2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 54198093
• Molecular Formula: C29H49NO20
• Molecular Weight: 731.70 g/mol
• Exact Mass: 731.28
• IUPAC Name: N-[(2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: C=CCO[C@@H]1OC(CO)[C@H](O)C(O[C@@H]2OC(CO)[C@H](O)C(O[C@@H]3OC(CO)[C@H](O)C(O)C3O[C@@H]3OC(C)[C@@H](O)C(O)C3O)C2NC(C)=O)C1O
• InChI: InChI=1S/C29H49NO20/c1-4-5-43-27-22(42)24(18(38)13(8-33)46-27)49-26-14(30-10(3)34)23(17(37)12(7-32)45-26)48-29-25(20(40)16(36)11(6-31)47-29)50-28-21(41)19(39)15(35)9(2)44-28/h4,9,11-29,31-33,35-42H,1,5-8H2,2-3H3,(H,30,34)/t9?,11?,12?,13?,14?,15-,16+,17+,18+,19?,20?,21?,22?,23?,24?,25?,26+,27-,28+,29+/m1/s1
• InChIKey: PNHDRICCGYTSMI-DIYNBUPWSA-N
• XLogP: -7.37
• TPSA: 325.47 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.70
LogP ≤ 5	-7.37
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 54198093) is N-[(2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

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

The canonical SMILES for N-[(2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is C=CCO[C@@H]1OC(CO)[C@H](O)C(O[C@@H]2OC(CO)[C@H](O)C(O[C@@H]3OC(CO)[C@H](O)C(O)C3O[C@@H]3OC(C)[C@@H](O)C(O)C3O)C2NC(C)=O)C1O.

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

The InChIKey is PNHDRICCGYTSMI-DIYNBUPWSA-N. The full InChI is InChI=1S/C29H49NO20/c1-4-5-43-27-22(42)24(18(38)13(8-33)46-27)49-26-14(30-10(3)34)23(17(37)12(7-32)45-26)48-29-25(20(40)16(36)11(6-31)47-29)50-28-21(41)19(39)15(35)9(2)44-28/h4,9,11-29,31-33,35-42H,1,5-8H2,2-3H3,(H,30,34)/t9?,11?,12?,13?,14?,15-,16+,17+,18+,19?,20?,21?,22?,23?,24?,25?,26+,27-,28+,29+/m1/s1.

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

N-[(2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 731.70 g/mol, XLogP of -7.37, 13 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 54198093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).