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Home> Encyclopedia > Hot Product Listed 6   > 6,11,28-Trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylicacid, 22-[(3-amino-3...
83881-52-1 structure

6,11,28-Trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylicacid, 22-[(3-amino-3,6-dideoxy-b-D-mannopyranosyl)oxy]-12-butyl-1,3,26-trihydroxy-10-oxo-

Iupac Name:2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride
CAS No.:83881-52-1
Molecular Weight:425.34900
Molecular Formula:C25H38O (isomer)
Names and Identifiers
Synonyms

6,11,28-Trioxatricyclo[22.3.1.05,7]octacosane,lucensomycin deriv. Antibiotic FI 1163 Etruscomicina Etruscomycin(6CI,7CI) FI 1163 Leucensomycin Lucensomycin Lucimycin Stereoisomer of 22-[(3-amino-3,6-dideoxy-b-D-mannopyranosyl)oxy]-12-butyl-1,3,26-trihydroxy-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylicacid

Inchi
InChI=1S/C21H25ClN2O3.2ClH/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26;;/h1-9,21H,10-16H2,(H,25,26);2*1H
InChkey
PGLIUCLTXOYQMV-UHFFFAOYSA-N
Canonical Smiles
C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl.Cl
Properties
Density
0.921
Melting Point
110-115ºC
Boiling Point
847.8°Cat760mmHg
Flash Point
249.6°C
HS Code
2933599090
Safety and Handling
Risk Statements
R22
Safety Statements
S26; S36
HazardClass
6.1(b)
Safety

Poison by intraperitoneal and intravenous routes. Moderately toxic by ingestion. Mutation data reported. Used as an antibiotic. When heated to decomposition Lucensomycin (CAS NO.13058-67-8) emits toxic fumes of NOx.

Toxicity
1.    

dnd-esc 20 µmol/L

    MUREAV    Mutation Research. 89 (1981),95.
2.    

orl-mus LD50:1263 mg/kg

    MEIEDD    Merck Index. 11 (1989),879.
3.    

ipr-mus LD50:37 mg/kg

    85ERAY    Antibiotics: Origin, Nature, and Properties. 2 (1978),967.
4.    

ivn-mus LD50:45 mg/kg

    85ERAY    Antibiotics: Origin, Nature, and Properties. 2 (1978),967.
PackingGroup
III
Transport
UN 3249
Specification

 Lucensomycin , its cas register number is 13058-67-8. It also can be called Etruscomycin ; Lucimycin ; and Stereoisomer of 22-((3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy)-12-butyl-1,3,26-trihydroxy-10-oxo-6,11,28-trioxatricyclo(33.3.1.05,7)octacosa-8,14,16,18,20-pentaene-25-carboxylic acid .

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:425.34900g/mol
  • Molecular Formula:C25H38O
  • Compound Is Canonicalized:True
  • Exact Mass:460.109
  • Monoisotopic Mass:460.109
  • Complexity:443
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:53A^2
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADceB7MAAGAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgIACAAADCrhmCYwCIMABgCI AiDSCAKCAAAgBQAIiABIBogLYCKBkxWXIAhggACbiAcQgMAOBAAAAAAAAAAIAAAAAAAAAAAAAAAA AA==
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