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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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ACTIVE PHARMA INGREDIENTS

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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as:

Molecular Formula

C₂₁H₄₁N₃O₁₄

Molecular Weight

559.6 g/mol

InChI Key

KOKHEWBNFOZHMO-ALXSKJENSA-N

1 2D Structure

Hydroxypropylchitosan

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-2-(1-hydroxypropyl)oxane-3,4-diol

2.1.2 InChI

InChI=1S/C21H41N3O14/c1-2-8(28)21(5-27)17(32)14(31)11(24)20(38-21)37-16-7(4-26)35-19(10(23)13(16)30)36-15-6(3-25)34-18(33)9(22)12(15)29/h6-20,25-33H,2-5,22-24H2,1H3/t6-,7-,8?,9-,10-,11-,12-,13-,14-,15?,16?,17+,18-,19+,20+,21-/m1/s1

2.1.3 InChI Key

KOKHEWBNFOZHMO-ALXSKJENSA-N

2.1.4 Canonical SMILES

CCC(C1(C(C(C(C(O1)OC2C(OC(C(C2O)N)OC3C(OC(C(C3O)N)O)CO)CO)N)O)O)CO)O

2.1.5 Isomeric SMILES

CCC([C@@]1([C@H]([C@@H]([C@H]([C@H](O1)OC2[C@H](O[C@H]([C@@H]([C@H]2O)N)OC3[C@H](O[C@H]([C@@H]([C@H]3O)N)O)CO)CO)N)O)O)CO)O

2.2 Create Date

2017-09-13

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₄₁N₃O₁₄
Molecular Weight	559.6 g/mol
XLogP3	-7.6
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	9
Exact Mass	559.25885299 g/mol
Monoisotopic Mass	559.25885299 g/mol
Topological Polar Surface Area	306 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	758
Isotope Atom Count	0
Defined Atom Stereocenter Count	13
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1