(2R,3R,4R,5S,6S)-5-{[(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,2R,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethy...

General Information

Structure

Molecular Formula

C₂₅H₄₅NO₁₈

Molecular Mass

647.6207

Exact Mass

647.26366361

Charge

InChI

InChI=1S/C25H45NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h6-39H,2-5H2,1H3/t6-,7+,8+,9+,10+,11-,12+,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25+/m1/s1

InChIKey

CUAQESWNTOXZJZ-OCVIJKKMSA-N

Canonic Smiles

OC[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N[C@H]1C[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O

Isomeric Smiles

C[C@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O[C@@H]3[C@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O

Calculated Properties

JChem

Acid pKa

11.226602

H Acceptors

H Donor

LogD (pH = 5.5)

-9.8830385

LogD (pH = 7.4)

-8.160686

Log P

-7.5571914

Molar Refractivity

137.0386

Polarizability

57.64715

Polar Surface Area

321.17

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-2.83

LOG S

-0.54

Solubility (Water)

1.87e+02 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Dihydro-Acarbose

IUPAC name

(2R,3R,4R,5S,6S)-5-{[(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,2R,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol

IUPAC Traditional name

@dihydro-acarbose

Names and Identifiers

Registration numbers

PubChem CID

46936925

PubChem SID

16096727646506996

Registration numbers

Properties

No Data Available

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