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Home> Encyclopedia >   /  Agrochemical Intermediates  /  Pharmaceutical Intermediates  /  Organic Intermediates  /  Organic Intermediate  /  Other Organic Chemicals
Olean-12-en-28-oic acid,3-[(O-â-D-xylopyranosyl-(1f3)-O-â- D-xylopyranosyl-(1f3)-O-6-deoxy-R-Lmannopyranosyl-( 1f3)-â-D-xylopyranosyl)- oxy]-,6-O-â-D-glucopyranosyl-â-Dglucopyranosyl ester,(3â)- structure
Olean-12-en-28-oic acid,3-[(O-â-D-xylopyranosyl-(1f3)-O-â- D-xylopyranosyl-(1f3)-O-6-deoxy-R-Lmannopyranosyl-( 1f3)-â-D-xylopyranosyl)- oxy]-,6-O-â-D-glucopyranosyl-â-Dglucopyranosyl ester,(3â)- structure

Olean-12-en-28-oic acid,3-[(O-â-D-xylopyranosyl-(1f3)-O-â- D-xylopyranosyl-(1f3)-O-6-deoxy-R-Lmannopyranosyl-( 1f3)-â-D-xylopyranosyl)- oxy]-,6-O-â-D-glucopyranosyl-â-Dglucopyranosyl ester,(3â)-

Iupac Name:7-nitro-1H-indole
CAS No.:6960-42-5
Molecular Weight:162.148
1. Names and Identifiers
1.1 Name
Olean-12-en-28-oic acid,3-[(O-â-D-xylopyranosyl-(1f3)-O-â- D-xylopyranosyl-(1f3)-O-6-deoxy-R-Lmannopyranosyl-( 1f3)-â-D-xylopyranosyl)- oxy]-,6-O-â-D-glucopyranosyl-â-Dglucopyranosyl ester,(3â)-
1.2 CAS No.
6960-42-5
1.3 CID
23396
1.4 Molecular Formula
C21H28N2O3 (isomer)
1.5 Inchi
InChI=1S/C8H6N2O2/c11-10(12)7-3-1-2-6-4-5-9-8(6)7/h1-5,9H
1.6 InChkey
LZJGQIVWUKFTRD-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC2=C(C(=C1)[N+](=O)[O-])NC=C2
1.8 Isomers Smiles
C1=CC2=C(C(=C1)[N+](=O)[O-])NC=C2
2. Properties
3.1 Melting point
95-98℃
3.1 Refractive index
1.723
3.1 Precise Quality
162.04300
3.1 PSA
61.61000
3.1 logP
2.59930
3. Safety and Handling
4.1 Risk Statements
R68
4.1 Safety Statements
S36/37;S45
4.1 WGK Germany
3
4.1 RTECS
NM1169000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H341 Suspected of causing genetic defects

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:162.148g/mol
  • Molecular Formula:C21H28N2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:162.042927438
  • Monoisotopic Mass:162.042927438
  • Complexity:190
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:61.6
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • 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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