6-[6-[2-carboxylato-4,5-dimethoxy-6-[4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

C39H58O45S6-8 — CID 20770269

IUPAC6-[6-[2-carboxylato-4,5-dimethoxy-6-[4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
SMILESCOC1C(COS(=O)(=O)[O-])OC(OC2C(C(=O)[O-])OC(OC3C(COS(=O)(=O)[O-])OC(OC4C(C(=O)[O-])OC(OC5C(COS(=O)(=O)[O-])OC(C)C(OS(=O)(=O)[O-])C5OC)C(OC)C4OC)C(OS(=O)(=O)[O-])C3OS(=O)(=O)[O-])C(OC)C2OC)C(OC)C1OC
InChIInChI=1S/C39H66O45S6/c1-13-17(82-88(53,54)55)21(63-3)19(15(73-13)11-71-86(47,48)49)76-37-31(68-8)24(66-6)26(29(80-37)35(42)43)79-39-33(84-90(59,60)61)27(83-89(56,57)58)20(16(75-39)12-72-87(50,51)52)77-38-32(69-9)23(65-5)25(28(81-38)34(40)41)78-36-30(67-7)22(64-4)18(62-2)14(74-36)10-70-85(44,45)46/h13-33,36-39H,10-12H2,1-9H3,(H,40,41)(H,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/p-8
InChIKeyNSFKMDBISIKFRO-UHFFFAOYSA-F
MW1439.25 g/mol
LogP-11.20
Rot. Bonds33

About 6-[6-[2-carboxylato-4,5-dimethoxy-6-[4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

6-[6-[2-carboxylato-4,5-dimethoxy-6-[4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate (PubChem CID 20770269) has the molecular formula C39H58O45S6-8 and a molecular weight of 1439.25 g/mol. Its IUPAC name is 6-[6-[2-carboxylato-4,5-dimethoxy-6-[4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Name6-[6-[2-carboxylato-4,5-dimethoxy-6-[4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
PubChem CID20770269
Molecular FormulaC39H58O45S6-8
Molecular Weight1439.25 g/mol
Exact Mass1438.06
IUPAC Name6-[6-[2-carboxylato-4,5-dimethoxy-6-[4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
SMILESCOC1C(COS(=O)(=O)[O-])OC(OC2C(C(=O)[O-])OC(OC3C(COS(=O)(=O)[O-])OC(OC4C(C(=O)[O-])OC(OC5C(COS(=O)(=O)[O-])OC(C)C(OS(=O)(=O)[O-])C5OC)C(OC)C4OC)C(OS(=O)(=O)[O-])C3OS(=O)(=O)[O-])C(OC)C2OC)C(OC)C1OC
InChIInChI=1S/C39H66O45S6/c1-13-17(82-88(53,54)55)21(63-3)19(15(73-13)11-71-86(47,48)49)76-37-31(68-8)24(66-6)26(29(80-37)35(42)43)79-39-33(84-90(59,60)61)27(83-89(56,57)58)20(16(75-39)12-72-87(50,51)52)77-38-32(69-9)23(65-5)25(28(81-38)34(40)41)78-36-30(67-7)22(64-4)18(62-2)14(74-36)10-70-85(44,45)46/h13-33,36-39H,10-12H2,1-9H3,(H,40,41)(H,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/p-8
InChIKeyNSFKMDBISIKFRO-UHFFFAOYSA-F
XLogP-11.20
TPSA635.75 Ų
H-Bond Donors
H-Bond Acceptors45
Rotatable Bonds33
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001439.25
LogP ≤ 5-11.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze 6-[6-[2-carboxylato-4,5-dimethoxy-6-[4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(3S,4S,5R,6R)-2-carboxylato-4,5-dimethoxy-6-[(2R,3R,4S,5S,6R)-4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-3,4-dimethoxy-5-propan-2-yloxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
CID 59138408
(2S,3S,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-2-carboxylato-6-[(2R,3S,4R,5R,6R)-4,6-dimethoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxy-5-sulfonatooxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6S)-4,5-dimethoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
CID 91930356
octasodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4-ethoxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6S)-2-carboxylato-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
CID 71476263
(1S,4R,6S)-7-[(2S,4S,5R)-5-[(2R,5S)-6-carboxylato-5-[(2S,5S)-5-methoxy-3,4-dimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5,7-dimethyl-4-[(3R,6R)-6-methyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 91454634
decasodium;(3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-4-methoxy-3,5-disulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxy-3-sulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-hydroxypiperidine-3-carboxylate
CID 11615141
[(2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-methoxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 91930139
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(3S,4S,5R,6R)-2-carboxy-4,5-dimethoxy-6-[(2R,3R,4S,5S,6R)-4-methoxy-6-methyl-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-3,4-dimethoxy-5-propan-2-yloxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid
CID 59138409
nonasodium;6-[6-[2-carboxylato-4,5-dimethoxy-6-[6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(oxidoperoxysulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 59229620
heptasodium;[(2R,3R,4R,5R)-2,5-bis(sulfonatooxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxolan-3-yl] sulfate
CID 11629449
heptapotassium;[(2R,3R,4R,5R)-2,5-bis(sulfonatooxymethyl)-4-[(2S,3R,4S,5R,6S)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxolan-3-yl] sulfate
CID 11549891
octasodium;[(2R,3R,4S,5R,6R)-3,5-disulfonatooxy-2-(sulfonatooxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-4-yl] sulfate
CID 173251098
[(3R,6S)-6-[(3R)-2-carboxy-4,5-dimethoxyoxan-3-yl]oxy-3,4,5-trimethoxyoxan-2-yl]methyl sulfate;[(5R)-6-carboxy-5-[(2S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxyoxan-3-yl] sulfate;[(2R)-4-methoxy-2-methyl-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
CID 159610079

Frequently Asked Questions

What is the IUPAC name of 6-[6-[2-carboxylato-4,5-dimethoxy-6-[4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?
The IUPAC name of 6-[6-[2-carboxylato-4,5-dimethoxy-6-[4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate (CID 20770269) is 6-[6-[2-carboxylato-4,5-dimethoxy-6-[4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate.
What is the SMILES notation for 6-[6-[2-carboxylato-4,5-dimethoxy-6-[4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?
The canonical SMILES for 6-[6-[2-carboxylato-4,5-dimethoxy-6-[4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate is COC1C(COS(=O)(=O)[O-])OC(OC2C(C(=O)[O-])OC(OC3C(COS(=O)(=O)[O-])OC(OC4C(C(=O)[O-])OC(OC5C(COS(=O)(=O)[O-])OC(C)C(OS(=O)(=O)[O-])C5OC)C(OC)C4OC)C(OS(=O)(=O)[O-])C3OS(=O)(=O)[O-])C(OC)C2OC)C(OC)C1OC.
What is the InChIKey of 6-[6-[2-carboxylato-4,5-dimethoxy-6-[4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?
The InChIKey is NSFKMDBISIKFRO-UHFFFAOYSA-F. The full InChI is InChI=1S/C39H66O45S6/c1-13-17(82-88(53,54)55)21(63-3)19(15(73-13)11-71-86(47,48)49)76-37-31(68-8)24(66-6)26(29(80-37)35(42)43)79-39-33(84-90(59,60)61)27(83-89(56,57)58)20(16(75-39)12-72-87(50,51)52)77-38-32(69-9)23(65-5)25(28(81-38)34(40)41)78-36-30(67-7)22(64-4)18(62-2)14(74-36)10-70-85(44,45)46/h13-33,36-39H,10-12H2,1-9H3,(H,40,41)(H,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/p-8.
What are the key properties of 6-[6-[2-carboxylato-4,5-dimethoxy-6-[4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?
6-[6-[2-carboxylato-4,5-dimethoxy-6-[4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate has a molecular weight of 1439.25 g/mol, XLogP of -11.20, 33 rotatable bonds, 0 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[2-carboxylato-4,5-dimethoxy-6-[4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 20770269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).