[2-[6-[5-[[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate

C36H63O29P — CID 24832109

IUPAC[2-[6-[5-[[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate
SMILESCOC1OC(CO)C(OP(=O)(O)OC2C(C)OC(CO)C(OC3OC(COC4OC(CO)C(OC)C(O)C4O)C(OC4OC(CO)C(OC)C(O)C4OC(C)=O)C(O)C3O)C2O)C(O)C1O
InChIInChI=1S/C36H63O29P/c1-11-26(64-66(50,51)65-31-16(9-40)58-33(54-5)21(45)20(31)44)24(48)29(15(8-39)56-11)62-35-23(47)19(43)30(63-36-32(57-12(2)41)25(49)28(53-4)14(7-38)60-36)17(61-35)10-55-34-22(46)18(42)27(52-3)13(6-37)59-34/h11,13-40,42-49H,6-10H2,1-5H3,(H,50,51)
InChIKeyHLYBYKZKEKHGKK-UHFFFAOYSA-N
MW990.84 g/mol
LogP-8.20
Rot. Bonds19

About [2-[6-[5-[[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate

[2-[6-[5-[[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate (PubChem CID 24832109) has the molecular formula C36H63O29P and a molecular weight of 990.84 g/mol. Its IUPAC name is [2-[6-[5-[[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[2-[6-[5-[[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate
PubChem CID24832109
Molecular FormulaC36H63O29P
Molecular Weight990.84 g/mol
Exact Mass990.32
IUPAC Name[2-[6-[5-[[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate
SMILESCOC1OC(CO)C(OP(=O)(O)OC2C(C)OC(CO)C(OC3OC(COC4OC(CO)C(OC)C(O)C4O)C(OC4OC(CO)C(OC)C(O)C4OC(C)=O)C(O)C3O)C2O)C(O)C1O
InChIInChI=1S/C36H63O29P/c1-11-26(64-66(50,51)65-31-16(9-40)58-33(54-5)21(45)20(31)44)24(48)29(15(8-39)56-11)62-35-23(47)19(43)30(63-36-32(57-12(2)41)25(49)28(53-4)14(7-38)60-36)17(61-35)10-55-34-22(46)18(42)27(52-3)13(6-37)59-34/h11,13-40,42-49H,6-10H2,1-5H3,(H,50,51)
InChIKeyHLYBYKZKEKHGKK-UHFFFAOYSA-N
XLogP-8.20
TPSA426.35 Ų
H-Bond Donors13
H-Bond Acceptors28
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.84
LogP ≤ 5-8.20
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze [2-[6-[5-[[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[6-[5-[[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate?
The IUPAC name of [2-[6-[5-[[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate (CID 24832109) is [2-[6-[5-[[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate.
What is the SMILES notation for [2-[6-[5-[[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate?
The canonical SMILES for [2-[6-[5-[[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate is COC1OC(CO)C(OP(=O)(O)OC2C(C)OC(CO)C(OC3OC(COC4OC(CO)C(OC)C(O)C4O)C(OC4OC(CO)C(OC)C(O)C4OC(C)=O)C(O)C3O)C2O)C(O)C1O.
What is the InChIKey of [2-[6-[5-[[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate?
The InChIKey is HLYBYKZKEKHGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H63O29P/c1-11-26(64-66(50,51)65-31-16(9-40)58-33(54-5)21(45)20(31)44)24(48)29(15(8-39)56-11)62-35-23(47)19(43)30(63-36-32(57-12(2)41)25(49)28(53-4)14(7-38)60-36)17(61-35)10-55-34-22(46)18(42)27(52-3)13(6-37)59-34/h11,13-40,42-49H,6-10H2,1-5H3,(H,50,51).
What are the key properties of [2-[6-[5-[[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate?
[2-[6-[5-[[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate has a molecular weight of 990.84 g/mol, XLogP of -8.20, 19 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[5-[[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate is sourced from PubChem (CID 24832109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).