CAS 177966-52-8|5-Bromo-4-chloro-3-indolyl β-D-cellobioside|(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymet...

General Information

Structure

Molecular Formula

C₂₀H₂₅BrClNO₁₁

Molecular Mass

570.7696

Exact Mass

569.02995031

Charge

InChI

InChI=1S/C20H25BrClNO11/c21-6-1-2-7-11(12(6)22)8(3-23-7)31-19-17(30)15(28)18(10(5-25)33-19)34-20-16(29)14(27)13(26)9(4-24)32-20/h1-3,9-10,13-20,23-30H,4-5H2/t9-,10-,13-,14+,15-,16-,17-,18-,19-,20+/m1/s1

InChIKey

TXCDHJGGJYHESA-OIHNOWRXSA-N

Canonic Smiles

OC[C@H]1O[C@@H](Oc2c[nH]c3c2c(Cl)c(cc3)Br)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O

Isomeric Smiles

c1cc(c(c2c1[nH]cc2O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)Cl)Br

Calculated Properties

JChem

Acid pKa

11.9339285

H Acceptors

H Donor

LogD (pH = 5.5)

-0.8976641

LogD (pH = 7.4)

-0.89767665

Log P

-0.89766395

Molar Refractivity

116.1107

Polarizability

48.45692

Polar Surface Area

194.32

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

5-Bromo-4-chloro-3-indolyl β-D-cellobiosideX-Cellobiose

IUPAC name

(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

IUPAC Traditional name

(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties