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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Schembl1649874, Dtxsid601099444, 122312-55-4, 124779-75-5, 7-[[6-o-(6-deoxy-2,3,4-tri-o-sulfo-alpha-l-mannopyranosyl)-2,3,4-tri-o-sulfo-beta-d-glucopyranosyl]oxy]-2-[4-methoxy-3-(sulfooxy)phenyl]-5-(sulfooxy)-4h-1-benzopyran-4-one

Molecular Formula

C₂₈H₃₂O₃₉S₈

Molecular Weight

1249.1 g/mol

InChI Key

YCGANVWZEQAZHF-YFAPSIMESA-N

1 2D Structure

Dosmalfate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-methoxy-5-[7-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-6-methyl-3,4,5-trisulfooxyoxan-2-yl]oxymethyl]-3,4,5-trisulfooxyoxan-2-yl]oxy-4-oxo-5-sulfooxychromen-2-yl]phenyl] hydrogen sulfate

2.1.2 InChI

InChI=1S/C28H32O39S8/c1-10-21(62-70(36,37)38)23(64-72(42,43)44)25(66-74(48,49)50)27(56-10)55-9-19-22(63-71(39,40)41)24(65-73(45,46)47)26(67-75(51,52)53)28(59-19)57-12-6-17-20(18(7-12)61-69(33,34)35)13(29)8-15(58-17)11-3-4-14(54-2)16(5-11)60-68(30,31)32/h3-8,10,19,21-28H,9H2,1-2H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1

2.1.3 InChI Key

YCGANVWZEQAZHF-YFAPSIMESA-N

2.1.4 Canonical SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C(=C3)OS(=O)(=O)O)C(=O)C=C(O4)C5=CC(=C(C=C5)OC)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

2.1.5 Isomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C(=C3)OS(=O)(=O)O)C(=O)C=C(O4)C5=CC(=C(C=C5)OC)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl1649874

2. Dtxsid601099444

3. 122312-55-4

4. 124779-75-5

5. 7-[[6-o-(6-deoxy-2,3,4-tri-o-sulfo-alpha-l-mannopyranosyl)-2,3,4-tri-o-sulfo-beta-d-glucopyranosyl]oxy]-2-[4-methoxy-3-(sulfooxy)phenyl]-5-(sulfooxy)-4h-1-benzopyran-4-one

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₂O₃₉S₈
Molecular Weight	1249.1 g/mol
XLogP3	-4.9
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	39
Rotatable Bond Count	23
Exact Mass	1247.8286406 g/mol
Monoisotopic Mass	1247.8286406 g/mol
Topological Polar Surface Area	648 Å²
Heavy Atom Count	75
Formal Charge	0
Complexity	2990
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