CAS 90214-99-6|methyl 3-({2-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydro...

General Information

Structure

Molecular Formula

C₃₀H₅₂O₂₃S

Molecular Mass

812.78508

Exact Mass

812.26200892

Charge

InChI

InChI=1S/C30H52O23S/c1-45-14(34)2-4-54-5-3-46-27-23(43)19(39)25(11(7-32)49-27)53-30-24(44)20(40)26(12(8-33)50-30)52-29-22(42)18(38)16(36)13(51-29)9-47-28-21(41)17(37)15(35)10(6-31)48-28/h10-13,15-33,35-44H,2-9H2,1H3

InChIKey

MKTPIJALRAGUNO-UHFFFAOYSA-N

Canonic Smiles

OCC1OC(OC2C(CO)OC(C(C2O)O)OCCSCCC(=O)OC)C(C(C1OC1OC(COC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O)O)O

Isomeric Smiles

COC(=O)CCSCCOC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O)O)O

Calculated Properties

JChem

Acid pKa

11.675491

H Acceptors

H Donor

LogD (pH = 5.5)

-7.0524387

LogD (pH = 7.4)

-7.0524616

Log P

-7.0524383

Molar Refractivity

170.6427

Polarizability

71.476746

Polar Surface Area

363.13

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

methyl 3-({2-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]ethyl}sulfanyl)propanoate

Synonyms

α-D-Glc-(1→6)-α-D-Glc-(1→4)-α-D-Glc-(1→4)-β-D-Glc-1→O-CETECarbomethoxyethylthioethyl 4-O-(4-O-[6-O-α-D-glucopyranosyl-α-D-glucopyranosyl]-α-D-glucopyranosyl)-β-D-glucopyranoside

IUPAC Traditional name

Names and Identifiers

Registration numbers

PubChem SID

MDL Number

CAS Number

PubChem CID

Registration numbers