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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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FINISHED DOSAGE FORMULATIONS

4 FDF Dossiers, 4 Europe

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Synopsis

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Chemistry

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Also known as: A901698

Molecular Formula

C₁₄H₂₃NO₂₁S₃-₂

Molecular Weight

637.5 g/mol

InChI Key

WKPUACLQLIIVJJ-RHKLHVFKSA-M

1 2D Structure

Heparan Sulfate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R,4R,5S,6R)-4-hydroxy-3-methoxy-6-[(2S,3R,4S,5S,6R)-6-methoxy-4-oxido-5-(sulfooxyamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylate

2.1.2 InChI

InChI=1S/C14H24NO21S3/c1-29-9-7(17)10(35-38(23,24)25)14(34-11(9)12(18)19)33-8-4(3-31-37(20,21)22)32-13(30-2)5(6(8)16)15-36-39(26,27)28/h4-11,13-15,17H,3H2,1-2H3,(H,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)/q-1/p-1/t4-,5-,6-,7+,8-,9+,10-,11-,13+,14+/m0/s1

2.1.3 InChI Key

WKPUACLQLIIVJJ-RHKLHVFKSA-M

2.1.4 Canonical SMILES

COC1C(C(C(OC1C(=O)[O-])OC2C(OC(C(C2[O-])NOS(=O)(=O)O)OC)COS(=O)(=O)O)OS(=O)(=O)O)O

2.1.5 Isomeric SMILES

CO[C@@H]1[C@H]([C@@H]([C@@H](O[C@@H]1C(=O)[O-])O[C@H]2[C@@H](O[C@H]([C@H]([C@@H]2[O-])NOS(=O)(=O)O)OC)COS(=O)(=O)O)OS(=O)(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. A901698

2.3 Create Date

2011-11-09

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₃NO₂₁S₃-₂
Molecular Weight	637.5 g/mol
XLogP3	-5.9
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	22
Rotatable Bond Count	12
Exact Mass	636.99247026 g/mol
Monoisotopic Mass	636.99247026 g/mol
Topological Polar Surface Area	358 Å²
Heavy Atom Count	39
Formal Charge	-2
Complexity	1140
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1