2-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-[6-[[4-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C52H91NO38 — CID 161103675

About 2-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-[6-[[4-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-[6-[[4-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 161103675) has the molecular formula C52H91NO38 and a molecular weight of 1338.27 g/mol. Its IUPAC name is 2-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-[6-[[4-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-[6-[[4-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 161103675
• Molecular Formula: C52H91NO38
• Molecular Weight: 1338.27 g/mol
• Exact Mass: 1337.52
• IUPAC Name: 2-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-[6-[[4-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC1OC(CO)C(OC2OC(C)C(NC3C=C(CO)C(OCC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O.COC1C(CO)OC(OC2C(CO)OC(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C33H57NO22.C19H34O16/c1-9-17(22(43)27(48)32(52-9)55-30-14(6-37)51-10(2)18(39)24(30)45)34-12-3-11(4-35)29(25(46)19(12)40)50-8-16-21(42)26(47)31(15(7-38)53-16)56-33-28(49)23(44)20(41)13(5-36)54-33;1-30-15-6(3-21)32-17(13(28)10(15)25)34-16-7(4-22)33-19(14(29)11(16)26)35-18-12(27)9(24)8(23)5(2-20)31-18/h3,9-10,12-49H,4-8H2,1-2H3;5-29H,2-4H2,1H3
• InChIKey: UITPBQRBGNLCSO-UHFFFAOYSA-N
• XLogP: -16.55
• TPSA: 637.77 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 39
• Rotatable Bonds: 21
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1338.27
LogP ≤ 5	-16.55
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-[6-[[4-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-[6-[[4-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 161103675) is 2-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-[6-[[4-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-[6-[[4-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-[6-[[4-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC1OC(CO)C(OC2OC(C)C(NC3C=C(CO)C(OCC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O.COC1C(CO)OC(OC2C(CO)OC(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O.

What is the InChIKey of 2-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-[6-[[4-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is UITPBQRBGNLCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57NO22.C19H34O16/c1-9-17(22(43)27(48)32(52-9)55-30-14(6-37)51-10(2)18(39)24(30)45)34-12-3-11(4-35)29(25(46)19(12)40)50-8-16-21(42)26(47)31(15(7-38)53-16)56-33-28(49)23(44)20(41)13(5-36)54-33;1-30-15-6(3-21)32-17(13(28)10(15)25)34-16-7(4-22)33-19(14(29)11(16)26)35-18-12(27)9(24)8(23)5(2-20)31-18/h3,9-10,12-49H,4-8H2,1-2H3;5-29H,2-4H2,1H3.

What are the key properties of 2-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-[6-[[4-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-[6-[[4-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1338.27 g/mol, XLogP of -16.55, 21 rotatable bonds, 26 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-[6-[[4-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 161103675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).