5-[[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol

C37H63NO29 — CID 163051219

About 5-[[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol

5-[[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol (PubChem CID 163051219) has the molecular formula C37H63NO29 and a molecular weight of 985.89 g/mol. Its IUPAC name is 5-[[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol.

Molecular Properties

• Compound Name: 5-[[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
• PubChem CID: 163051219
• Molecular Formula: C37H63NO29
• Molecular Weight: 985.89 g/mol
• Exact Mass: 985.35
• IUPAC Name: 5-[[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
• SMILES: CC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C(O)C(O)C(O)C2(CO)OC12
• InChI: InChI=1S/C37H63NO29/c1-7-12(38-13-15(45)20(50)30(56)37(6-43)31(13)67-37)14(44)22(52)33(58-7)63-27-9(3-40)60-35(23(53)17(27)47)65-29-11(5-42)62-36(25(55)19(29)49)66-28-10(4-41)61-34(24(54)18(28)48)64-26-8(2-39)59-32(57)21(51)16(26)46/h7-36,38-57H,2-6H2,1H3
• InChIKey: IFNGPIULUFJHHX-UHFFFAOYSA-N
• XLogP: -13.70
• TPSA: 492.00 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 30
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.89
LogP ≤ 5	-13.70
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol?

The IUPAC name of 5-[[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol (CID 163051219) is 5-[[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol.

What is the SMILES notation for 5-[[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol?

The canonical SMILES for 5-[[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol is CC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C(O)C(O)C(O)C2(CO)OC12.

What is the InChIKey of 5-[[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol?

The InChIKey is IFNGPIULUFJHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H63NO29/c1-7-12(38-13-15(45)20(50)30(56)37(6-43)31(13)67-37)14(44)22(52)33(58-7)63-27-9(3-40)60-35(23(53)17(27)47)65-29-11(5-42)62-36(25(55)19(29)49)66-28-10(4-41)61-34(24(54)18(28)48)64-26-8(2-39)59-32(57)21(51)16(26)46/h7-36,38-57H,2-6H2,1H3.

What are the key properties of 5-[[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol?

5-[[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol has a molecular weight of 985.89 g/mol, XLogP of -13.70, 15 rotatable bonds, 20 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol is sourced from PubChem (CID 163051219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).