sodium(2R,3S,4S,5R,6R)-6-((2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-(pentyloxy)-2-(sulfonatooxymethyl)tetrahydro-2H-pyran-3-yloxy)-3-((2R,3R,4R,5S,6R)-3-acetamido-5-((2R,3R,4S,6R)-5-((2R,3R,4R,6R)-3-acetamido-5-((2R,3R,4S,5S,6R)-6-carboxylato-4,5-dihydroxy-3-(sulfonatooxy)tetrahydro-2H-pyran-2-yloxy)-4-hydroxy-6-(sulfonatooxymethyl)tetrahydro-2H-pyran-2-yloxy)-6-carboxylato-4-hydroxy-3-(sulfonatooxy)tetrahydro-2H-pyran-2-yloxy)-4-hydroxy-6-(sulfonatooxymethyl)tetrahydro-2H-pyran-2-yloxy)-4-hydroxy-5-(sulfonatooxy)tetrahydro-2H-pyran-2-carboxylate

ID: ALA3288258

Chembl Id: CHEMBL3288258

PubChem CID: 90643918

Max Phase: Preclinical

Molecular Formula: C47H66N3Na9O52S6

Molecular Weight: 1706.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]6O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)[O-])[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](O)[C@H]1NC(C)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C47H75N3O52S6.9Na/c1-5-6-7-8-85-42-18(48-12(2)51)21(54)28(15(89-42)9-86-103(67,68)69)93-46-35(101-107(79,80)81)26(59)31(37(98-46)40(63)64)96-44-20(50-14(4)53)23(56)30(17(91-44)11-88-105(73,74)75)94-47-36(102-108(82,83)84)27(60)32(38(99-47)41(65)66)95-43-19(49-13(3)52)22(55)29(16(90-43)10-87-104(70,71)72)92-45-34(100-106(76,77)78)25(58)24(57)33(97-45)39(61)62;;;;;;;;;/h15-38,42-47,54-60H,5-11H2,1-4H3,(H,48,51)(H,49,52)(H,50,53)(H,61,62)(H,63,64)(H,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84);;;;;;;;;/q;9*+1/p-9/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,42+,43-,44-,45-,46-,47-;;;;;;;;;/m1........./s1

Standard InChI Key:  GYHZPLAYSPRYBA-CLOPGDOJSA-E

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1706.49

Molecular Weight (Monoisotopic): 1705.1641

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References

1. Roy S, El Hadri A, Richard S, Denis F, Holte K, Duffner J, Yu F, Galcheva-Gargova Z, Capila I, Schultes B, Petitou M, Kaundinya GV..  (2014)  Synthesis and biological evaluation of a unique heparin mimetic hexasaccharide for structure-activity relationship studies.,  57  (11): [PMID:24786387] [10.1021/jm4016069]

Source

Source(1):

• Scientific Literature