CAS 6424-12-0|RAFFINOSE UNDECAACETATE|[(2R,3R,4S,5S)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2S,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)met...

General Information

Structure

Molecular Formula

C₄₀H₅₄O₂₇

Molecular Mass

966.84056

Exact Mass

966.28524647

Charge

InChI

InChI=1S/C40H54O27/c1-16(41)52-12-27-30(56-19(4)44)33(59-22(7)47)35(61-24(9)49)38(64-27)54-13-28-31(57-20(5)45)34(60-23(8)48)36(62-25(10)50)39(65-28)67-40(15-55-18(3)43)37(63-26(11)51)32(58-21(6)46)29(66-40)14-53-17(2)42/h27-39H,12-15H2,1-11H3/t27-,28-,29-,30+,31-,32-,33+,34+,35-,36-,37+,38+,39-,40+/m1/s1

InChIKey

YFYHLVDRBNRNPU-NGOHISGDSA-N

Canonic Smiles

CC(=O)OC[C@@]1(O[C@H]2O[C@H](CO[C@H]3O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]3OC(=O)C)OC(=O)C)OC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)O[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)COC(=O)C

Isomeric Smiles

CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]1([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-1.4472911

LogD (pH = 7.4)

-1.4472911

Log P

-1.4472911

Molar Refractivity

201.8539

Polarizability

85.16777

Polar Surface Area

335.45

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

RAFFINOSE UNDECAACETATE

IUPAC name

[(2R,3R,4S,5S)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2S,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxolan-2-yl]methyl acetate

IUPAC Traditional name

Names and Identifiers

Registration numbers

CAS Number

6424-12-0

PubChem CID

14016892

PubChem SID

162092023

Registration numbers

Properties

Safety Information