6-Aminohexyl 3-O-(3-O-(3-O-(3-O-(3-O-(3-O-(3-O-(3-O-(3-O-(6-O-(beta-D-glucopyranosyl)-3-O-(3-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl)-beta-D-glucopyranosyl)-beta-D-glucopyranosyl)-beta-D-glucopyranosyl)-beta-D-glucopyranosyl)-beta-D-glucopyranosyl)-beta-D-glucopyranosyl)-beta-D-glucopyranosyl)-beta-D-glucopyranosyl)-beta-D-glucopyranosyl)-beta-D-glucopyranoside

ID: ALA2035126

Chembl Id: CHEMBL2035126

PubChem CID: 49844987

Max Phase: Preclinical

Molecular Formula: C84H145NO66

Molecular Weight: 2225.03

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%10O[C@H](CO[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12O)[C@H]%11O)[C@H]%10O)[C@H]9O)[C@H]8O)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H]2O)[C@H]1O

Standard InChI:  InChI=1S/C84H145NO66/c85-5-3-1-2-4-6-126-73-50(115)61(35(100)22(9-88)129-73)142-75-52(117)63(37(102)24(11-90)131-75)143-76-53(118)64(38(103)25(12-91)132-76)144-77-54(119)65(39(104)26(13-92)133-77)145-78-55(120)66(40(105)27(14-93)134-78)146-79-56(121)67(41(106)28(15-94)135-79)147-80-57(122)68(42(107)29(16-95)136-80)148-81-58(123)69(43(108)30(17-96)137-81)149-82-59(124)70(44(109)31(18-97)138-82)150-84-60(125)71(45(110)32(140-84)19-127-72-48(113)46(111)33(98)20(7-86)128-72)151-83-51(116)62(36(101)23(10-89)139-83)141-74-49(114)47(112)34(99)21(8-87)130-74/h20-84,86-125H,1-19,85H2/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46+,47+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72-,73-,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+/m1/s1

Standard InChI Key:  YPTRVAUOKPLBNU-OACMMVOXSA-N

Alternative Forms

1. Parent:

   

   ALA2035126

   (2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-(6-aminohexoxy)-3,5-dihydroxy-6-(hy

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2225.03

Molecular Weight (Monoisotopic): 2223.8021

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CX Acidic pKa: ┄

CX Basic pKa: ┄

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References

1. Tanaka H, Kawai T, Adachi Y, Hanashima S, Yamaguchi Y, Ohno N, Takahashi T..  (2012)  Synthesis of β(1,3) oligoglucans exhibiting a Dectin-1 binding affinity and their biological evaluation.,  20  (12): [PMID:22578491] [10.1016/j.bmc.2012.04.017]

Source

Source(1):

• Scientific Literature