3-[[3,4-dihydroxy-5-methoxy-6-[2-[2-[2-[2-[2-[2-[4-(4-methylphenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid

C35H54N4O16 — CID 177259823

IUPAC3-[[3,4-dihydroxy-5-methoxy-6-[2-[2-[2-[2-[2-[2-[4-(4-methylphenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid
SMILESCOC1OC(C(=O)O)C(OCC2OC(CC(=O)NCCOCCOCCOCCOCCn3cc(-c4ccc(C)cc4)nn3)C(OC)C(O)C2O)C(O)C1O
InChIInChI=1S/C35H54N4O16/c1-21-4-6-22(7-5-21)23-19-39(38-37-23)9-11-50-13-15-52-17-16-51-14-12-49-10-8-36-26(40)18-24-31(47-2)28(42)27(41)25(54-24)20-53-32-29(43)30(44)35(48-3)55-33(32)34(45)46/h4-7,19,24-25,27-33,35,41-44H,8-18,20H2,1-3H3,(H,36,40)(H,45,46)
InChIKeyDPFGMXPZRTXTNT-UHFFFAOYSA-N
MW786.83 g/mol
LogP-2.11
Rot. Bonds24

About 3-[[3,4-dihydroxy-5-methoxy-6-[2-[2-[2-[2-[2-[2-[4-(4-methylphenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid

3-[[3,4-dihydroxy-5-methoxy-6-[2-[2-[2-[2-[2-[2-[4-(4-methylphenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid (PubChem CID 177259823) has the molecular formula C35H54N4O16 and a molecular weight of 786.83 g/mol. Its IUPAC name is 3-[[3,4-dihydroxy-5-methoxy-6-[2-[2-[2-[2-[2-[2-[4-(4-methylphenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3,4-dihydroxy-5-methoxy-6-[2-[2-[2-[2-[2-[2-[4-(4-methylphenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid
PubChem CID177259823
Molecular FormulaC35H54N4O16
Molecular Weight786.83 g/mol
Exact Mass786.35
IUPAC Name3-[[3,4-dihydroxy-5-methoxy-6-[2-[2-[2-[2-[2-[2-[4-(4-methylphenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid
SMILESCOC1OC(C(=O)O)C(OCC2OC(CC(=O)NCCOCCOCCOCCOCCn3cc(-c4ccc(C)cc4)nn3)C(OC)C(O)C2O)C(O)C1O
InChIInChI=1S/C35H54N4O16/c1-21-4-6-22(7-5-21)23-19-39(38-37-23)9-11-50-13-15-52-17-16-51-14-12-49-10-8-36-26(40)18-24-31(47-2)28(42)27(41)25(54-24)20-53-32-29(43)30(44)35(48-3)55-33(32)34(45)46/h4-7,19,24-25,27-33,35,41-44H,8-18,20H2,1-3H3,(H,36,40)(H,45,46)
InChIKeyDPFGMXPZRTXTNT-UHFFFAOYSA-N
XLogP-2.11
TPSA261.10 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.83
LogP ≤ 5-2.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-[[3,4-dihydroxy-5-methoxy-6-[2-[2-[2-[2-[2-[2-[4-(4-methylphenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,4-dihydroxy-5-methoxy-6-[2-[2-[2-[2-[2-[2-[4-(4-methylphenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid?
The IUPAC name of 3-[[3,4-dihydroxy-5-methoxy-6-[2-[2-[2-[2-[2-[2-[4-(4-methylphenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid (CID 177259823) is 3-[[3,4-dihydroxy-5-methoxy-6-[2-[2-[2-[2-[2-[2-[4-(4-methylphenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid.
What is the SMILES notation for 3-[[3,4-dihydroxy-5-methoxy-6-[2-[2-[2-[2-[2-[2-[4-(4-methylphenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid?
The canonical SMILES for 3-[[3,4-dihydroxy-5-methoxy-6-[2-[2-[2-[2-[2-[2-[4-(4-methylphenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid is COC1OC(C(=O)O)C(OCC2OC(CC(=O)NCCOCCOCCOCCOCCn3cc(-c4ccc(C)cc4)nn3)C(OC)C(O)C2O)C(O)C1O.
What is the InChIKey of 3-[[3,4-dihydroxy-5-methoxy-6-[2-[2-[2-[2-[2-[2-[4-(4-methylphenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid?
The InChIKey is DPFGMXPZRTXTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N4O16/c1-21-4-6-22(7-5-21)23-19-39(38-37-23)9-11-50-13-15-52-17-16-51-14-12-49-10-8-36-26(40)18-24-31(47-2)28(42)27(41)25(54-24)20-53-32-29(43)30(44)35(48-3)55-33(32)34(45)46/h4-7,19,24-25,27-33,35,41-44H,8-18,20H2,1-3H3,(H,36,40)(H,45,46).
What are the key properties of 3-[[3,4-dihydroxy-5-methoxy-6-[2-[2-[2-[2-[2-[2-[4-(4-methylphenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid?
3-[[3,4-dihydroxy-5-methoxy-6-[2-[2-[2-[2-[2-[2-[4-(4-methylphenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid has a molecular weight of 786.83 g/mol, XLogP of -2.11, 24 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,4-dihydroxy-5-methoxy-6-[2-[2-[2-[2-[2-[2-[4-(4-methylphenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 177259823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).