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Home> Encyclopedia >   /  Organic Intermediates  /  Agrochemicals  /  Pharmaceuticals and Biochemicals  /  Other Chemicals  /  Alkali
13553-79-2 structure

Rifamycin,1,4-dideoxy-1,4-dihydro-1,4-dioxo-

CAS No.:13553-79-2
EINECS(EC#): 236-938-4
Molecular Weight:695.762
Molecular Formula:C37H45NO12 (isomer)
1. Names and Identifiers
1.1 Synonyms

1,4-dideoxy-1,4-dihydro-1,4-dioxo-rifamycin 2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-1,6,9,11(2h)-tetron 2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-1,6,9,11(2H)-tetrone,5,17,19,21-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-, 21-acetate(7CI,8CI) 4-dideoxy-1,4-dihydro-1,4-dioxo-rifamycin 5,17,19,21-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-21-aceta nci144-130 NSC 144130 RIFAMPICIN S RIFAMYCIN S Rifomycin S (6CI) rifomycins

1.2 Inchi
InChI=1S/C37H45NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,41-43H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1
1.3 InChkey
BTVYFIMKUHNOBZ-ODRIEIDWSA-N
1.4 Canonical Smiles
CC1C=CC=C(C(=O)NC2=CC(=O)C3=C4C(=C(C(=C3C2=O)O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C
1.5 Isomers Smiles
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C4C(=C(C(=C3C2=O)O)C)O[C@@](C4=O)(O/
C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)
C)/C
2. 3D Conformer
3. Properties
3.1 Appearance
Yellow orange crystalline powder
3.2 Density
1.33
3.3 Melting Point
179-181℃ (dec.)
3.4 Boiling Point
917.4 °C at 760 mmHg
3.5 Vapour
0mmHg at 25°C
3.6 Refractive Index
1.605
3.7 Flash Point
508.6 °C
3.8 Alpha
D20 +476° (c = 0.1 in methanol)
3.9 HS Code
2941903000
4. Safety and Handling
4.1 Safety

Poison by intraperitoneal and intravenous routes. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of NOx.

4.2 Toxicity
1.    

orl-mus LD50:3 g/kg

    MEIEDD    Merck Index. 10 (1983),1188.
2.    

ipr-mus LD50:258 mg/kg

    85ERAY    Antibiotics: Origin, Nature, and Properties. 1 (1978),865.
3.    

ivn-mus LD50:122 mg/kg

    85ERAY    Antibiotics: Origin, Nature, and Properties. 1 (1978),865.
4.3 Specification

 Rifamycin S (13553-79-2) also can be called 1,4-Dideoxy-1,4-dihydro-1,4-dioxo-rifamycin ; 2,7-(Epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-1,6,9,11(2H)-tetrone, 5,17,19,21-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-, 21-acetate and 2,7-(epoxy[1,11,13]pentadecatrienoimino)naphtho[2,1-b]furan-1,6,9,11(2H)-tetrone, 21-(acetyloxy)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-, (12Z,14E,24E)-  .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity \u2013 single exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H371 May cause damage to organs

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

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

Response

P308+P311 IF exposed or concerned: Call a POISON CENTER/doctor/...

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

7. Precursor and Product
8. Computational chemical data
  • Molecular Weight:695.762g/mol
  • Molecular Formula:C37H45NO12
  • Compound Is Canonicalized:True
  • Exact Mass:695.294
  • Monoisotopic Mass:695.294
  • Complexity:1480
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:195A^2
  • Heavy Atom Count:50
  • Defined Atom Stereocenter Count:9
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:3
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB+PAAAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEiBAAAAHgAQCAAADRyhmAICDoLABgCI AqXSWAKCCAAkIgAIiAHECMgcNzaGtT+meWCl5BWMucf77/zu4AADCAAYAADAAAYQADAAAAAAAAAA AA==
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