CAS 9004-70-0|CELLOIDIN 5% SOLUTION|β-1,4-galactobioside 3,4-bis(nitrooxy)-6-[(nitrooxy)methyl]-5-{[3,4,5-tris(nitrooxy)-6-[(nitrooxy)methyl]oxan-2-yl]oxy}oxan-2-yl nitrate|2-(hydroxymethyl)-6-{[4,...

General Information

Structure

Molecular Formula

C₂₄H₃₆N₈O₃₈

Molecular Mass

1044.57344

Exact Mass

1044.11304875

Charge

InChI

InChI=1S/C12H14N8O27.C12H22O11/c21-13(22)37-1-3-5(7(43-16(27)28)10(46-19(33)34)12(40-3)47-20(35)36)41-11-9(45-18(31)32)8(44-17(29)30)6(42-15(25)26)4(39-11)2-38-14(23)24;13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-12H,1-2H2;3-20H,1-2H2

InChIKey

OWWGYSXLINVAES-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)OCC1OC(O[N+](=O)[O-])C(C(C1OC1OC(CO[N+](=O)[O-])C(C(C1O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-].OCC1OC(OC2C(CO)OC(C(C2O)O)O)C(C(C1O)O)O

Isomeric Smiles

OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O.[O-][N+](=O)OCC1OC(O[N+](=O)[O-])C(O[N+](=O)[O-])C(O[N+](=O)[O-])C1OC1OC(CO[N+](=O)[O-])C(O[N+](=O)[O-])C(O[N+](=O)[O-])C1O[N+](=O)[O-]

Calculated Properties

JChem

Acid pKa

19.951065

H Acceptors

H Donor

LogD (pH = 5.5)

2.6962376

LogD (pH = 7.4)

2.6962376

Log P

2.6962376

Molar Refractivity

121.8887

Polarizability

47.19799

Polar Surface Area

468.09

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

CELLOIDIN 5% SOLUTION

IUPAC Traditional name

β-1,4-galactobioside 3,4-bis(nitrooxy)-6-[(nitrooxy)methyl]-5-{[3,4,5-tris(nitrooxy)-6-[(nitrooxy)methyl]oxan-2-yl]oxy}oxan-2-yl nitrate

IUPAC name

2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol 3,4-bis(nitrooxy)-6-[(nitrooxy)methyl]-5-{[3,4,5-tris(nitrooxy)-6-[(nitrooxy)methyl]oxan-2-yl]oxy}oxan-2-yl nitrate

Names and Identifiers

Registration numbers

CAS Number

9004-70-0

PubChem SID

162094163

PubChem CID

44135439

Registration numbers

Properties

Safety Information

MSDS Link