2-[2-[[4-[4-[3-[2-[[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-6-(hydroxymethyl)morpholin-4-yl]propyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C45H80N2O30 — CID 90339048

IUPAC2-[2-[[4-[4-[3-[2-[[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-6-(hydroxymethyl)morpholin-4-yl]propyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1OC(COC2OC(CO)C(O)C(OC3CN(CCCN4CC(CO)OC(OCC5OC(C)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5O)C4O)CC(CO)O3)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
InChIInChI=1S/C45H80N2O30/c1-16-26(53)38(76-43-35(62)33(60)28(55)20(11-50)73-43)31(58)23(68-16)14-66-42-37(64)40(30(57)22(13-52)72-42)75-25-8-46(6-18(9-48)70-25)4-3-5-47-7-19(10-49)71-45(41(47)65)67-15-24-32(59)39(27(54)17(2)69-24)77-44-36(63)34(61)29(56)21(12-51)74-44/h16-45,48-65H,3-15H2,1-2H3
InChIKeyJXNYYDCIWYNJSX-UHFFFAOYSA-N
MW1129.12 g/mol
LogP-12.02
Rot. Bonds21

About 2-[2-[[4-[4-[3-[2-[[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-6-(hydroxymethyl)morpholin-4-yl]propyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-[[4-[4-[3-[2-[[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-6-(hydroxymethyl)morpholin-4-yl]propyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 90339048) has the molecular formula C45H80N2O30 and a molecular weight of 1129.12 g/mol. Its IUPAC name is 2-[2-[[4-[4-[3-[2-[[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-6-(hydroxymethyl)morpholin-4-yl]propyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[2-[[4-[4-[3-[2-[[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-6-(hydroxymethyl)morpholin-4-yl]propyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID90339048
Molecular FormulaC45H80N2O30
Molecular Weight1129.12 g/mol
Exact Mass1128.48
IUPAC Name2-[2-[[4-[4-[3-[2-[[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-6-(hydroxymethyl)morpholin-4-yl]propyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1OC(COC2OC(CO)C(O)C(OC3CN(CCCN4CC(CO)OC(OCC5OC(C)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5O)C4O)CC(CO)O3)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
InChIInChI=1S/C45H80N2O30/c1-16-26(53)38(76-43-35(62)33(60)28(55)20(11-50)73-43)31(58)23(68-16)14-66-42-37(64)40(30(57)22(13-52)72-42)75-25-8-46(6-18(9-48)70-25)4-3-5-47-7-19(10-49)71-45(41(47)65)67-15-24-32(59)39(27(54)17(2)69-24)77-44-36(63)34(61)29(56)21(12-51)74-44/h16-45,48-65H,3-15H2,1-2H3
InChIKeyJXNYYDCIWYNJSX-UHFFFAOYSA-N
XLogP-12.02
TPSA481.38 Ų
H-Bond Donors18
H-Bond Acceptors32
Rotatable Bonds21
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.12
LogP ≤ 5-12.02
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1032

Analyze 2-[2-[[4-[4-[3-[2-[[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-6-(hydroxymethyl)morpholin-4-yl]propyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[4-[3-[2-[[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-6-(hydroxymethyl)morpholin-4-yl]propyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[2-[[4-[4-[3-[2-[[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-6-(hydroxymethyl)morpholin-4-yl]propyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 90339048) is 2-[2-[[4-[4-[3-[2-[[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-6-(hydroxymethyl)morpholin-4-yl]propyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[2-[[4-[4-[3-[2-[[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-6-(hydroxymethyl)morpholin-4-yl]propyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[2-[[4-[4-[3-[2-[[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-6-(hydroxymethyl)morpholin-4-yl]propyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC1OC(COC2OC(CO)C(O)C(OC3CN(CCCN4CC(CO)OC(OCC5OC(C)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5O)C4O)CC(CO)O3)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O.
What is the InChIKey of 2-[2-[[4-[4-[3-[2-[[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-6-(hydroxymethyl)morpholin-4-yl]propyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JXNYYDCIWYNJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H80N2O30/c1-16-26(53)38(76-43-35(62)33(60)28(55)20(11-50)73-43)31(58)23(68-16)14-66-42-37(64)40(30(57)22(13-52)72-42)75-25-8-46(6-18(9-48)70-25)4-3-5-47-7-19(10-49)71-45(41(47)65)67-15-24-32(59)39(27(54)17(2)69-24)77-44-36(63)34(61)29(56)21(12-51)74-44/h16-45,48-65H,3-15H2,1-2H3.
What are the key properties of 2-[2-[[4-[4-[3-[2-[[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-6-(hydroxymethyl)morpholin-4-yl]propyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[2-[[4-[4-[3-[2-[[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-6-(hydroxymethyl)morpholin-4-yl]propyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1129.12 g/mol, XLogP of -12.02, 21 rotatable bonds, 18 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[4-[3-[2-[[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-6-(hydroxymethyl)morpholin-4-yl]propyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 90339048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).