1-[2-[[3,5-dihydroxy-6-[4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyhexane-1,2,3,4,6-pentol

C45H80O33 — CID 122632656

About 1-[2-[[3,5-dihydroxy-6-[4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyhexane-1,2,3,4,6-pentol

1-[2-[[3,5-dihydroxy-6-[4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyhexane-1,2,3,4,6-pentol (PubChem CID 122632656) has the molecular formula C45H80O33 and a molecular weight of 1149.10 g/mol. Its IUPAC name is 1-[2-[[3,5-dihydroxy-6-[4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyhexane-1,2,3,4,6-pentol.

Molecular Properties

• Compound Name: 1-[2-[[3,5-dihydroxy-6-[4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyhexane-1,2,3,4,6-pentol
• PubChem CID: 122632656
• Molecular Formula: C45H80O33
• Molecular Weight: 1149.10 g/mol
• Exact Mass: 1148.46
• IUPAC Name: 1-[2-[[3,5-dihydroxy-6-[4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyhexane-1,2,3,4,6-pentol
• SMILES: CC1OC(CO)C(OC2OC(CO)C(OC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(OC(O)C(O)C(O)C(O)CCO)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C2C)C(O)C1C
• InChI: InChI=1S/C45H80O33/c1-12-14(3)69-18(8-49)36(22(12)52)76-41-13(2)23(53)37(19(9-50)72-41)77-45-35(65)39(78-44-33(63)30(60)26(56)17(7-48)71-44)28(58)21(74-45)11-68-43-34(64)38(75-40(66)31(61)24(54)15(51)4-5-46)27(57)20(73-43)10-67-42-32(62)29(59)25(55)16(6-47)70-42/h12-66H,4-11H2,1-3H3
• InChIKey: PIOJMKNEEVTEPY-UHFFFAOYSA-N
• XLogP: -12.67
• TPSA: 535.59 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 33
• Rotatable Bonds: 23
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.10
LogP ≤ 5	-12.67
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3,5-dihydroxy-6-[4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyhexane-1,2,3,4,6-pentol?

The IUPAC name of 1-[2-[[3,5-dihydroxy-6-[4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyhexane-1,2,3,4,6-pentol (CID 122632656) is 1-[2-[[3,5-dihydroxy-6-[4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyhexane-1,2,3,4,6-pentol.

What is the SMILES notation for 1-[2-[[3,5-dihydroxy-6-[4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyhexane-1,2,3,4,6-pentol?

The canonical SMILES for 1-[2-[[3,5-dihydroxy-6-[4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyhexane-1,2,3,4,6-pentol is CC1OC(CO)C(OC2OC(CO)C(OC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(OC(O)C(O)C(O)C(O)CCO)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C2C)C(O)C1C.

What is the InChIKey of 1-[2-[[3,5-dihydroxy-6-[4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyhexane-1,2,3,4,6-pentol?

The InChIKey is PIOJMKNEEVTEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H80O33/c1-12-14(3)69-18(8-49)36(22(12)52)76-41-13(2)23(53)37(19(9-50)72-41)77-45-35(65)39(78-44-33(63)30(60)26(56)17(7-48)71-44)28(58)21(74-45)11-68-43-34(64)38(75-40(66)31(61)24(54)15(51)4-5-46)27(57)20(73-43)10-67-42-32(62)29(59)25(55)16(6-47)70-42/h12-66H,4-11H2,1-3H3.

What are the key properties of 1-[2-[[3,5-dihydroxy-6-[4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyhexane-1,2,3,4,6-pentol?

1-[2-[[3,5-dihydroxy-6-[4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyhexane-1,2,3,4,6-pentol has a molecular weight of 1149.10 g/mol, XLogP of -12.67, 23 rotatable bonds, 21 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3,5-dihydroxy-6-[4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyhexane-1,2,3,4,6-pentol is sourced from PubChem (CID 122632656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).