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b-D-Glucopyranosiduronic acid, (3b,16a,21b,22a)-16,22,28-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1®3)-O-b-D-galactopyranosyl-(1®3)-O-[b-D-glucopyranosyl-(1®2)]- (9CI) structure
b-D-Glucopyranosiduronic acid, (3b,16a,21b,22a)-16,22,28-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1®3)-O-b-D-galactopyranosyl-(1®3)-O-[b-D-glucopyranosyl-(1®2)]- (9CI) structure

b-D-Glucopyranosiduronic acid, (3b,16a,21b,22a)-16,22,28-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1®3)-O-b-D-galactopyranosyl-(1®3)-O-[b-D-glucopyranosyl-(1®2)]- (9CI)

CAS No.:66-84-2
Molecular Weight:179.17112
1. Names and Identifiers
1.1 Name
b-D-Glucopyranosiduronic acid, (3b,16a,21b,22a)-16,22,28-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1®3)-O-b-D-galactopyranosyl-(1®3)-O-[b-D-glucopyranosyl-(1®2)]- (9CI)
1.2 Synonyms

(-)-Berneuxiasaponin A Berneuxia saponin A

1.3 CAS No.
66-84-2
1.4 Molecular Formula
C18H30CLN (isomer)
1.5 Inchi
InChI=1S/C6H13NO5.ClH/c7-3-5(10)4(9)2(1-8)12-6(3)11;/h2-6,8-11H,1,7H2;1H/t2-,3-,4-,5-,6?;/m1./s1
1.6 InChkey
QKPLRMLTKYXDST-LPRXMDNASA-N
1.7 Canonical Smiles
Cl.OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](N)C(O)O1
2. 3D Conformer
3. Properties
3.1 Density
1.69
3.2 Melting Point
190-194℃
3.3 Refractive Index
72 ° (C=1, H2O)
3.4 Alpha
72.5 o (C=2, H2O, 5HRS.)
4. Safety and Handling
4.1 Risk Statements
R21
4.2 Safety Statements
S24/25
4.3 Transport
25kgs
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:179.17112g/mol
  • Molecular Formula:C18H30CLN
  • Exact Mass:179.079373
  • Monoisotopic Mass:179.079373
  • Complexity:155
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:116
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:5
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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