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38390-45-3 structure

Vincaleukoblastine,3',4'-didehydro-4'-deoxy-

CAS No.:38390-45-3
Molecular Weight:792.974
Molecular Formula:C46H56N4O8 (isomer)
1. Names and Identifiers
1.1 Synonyms

(+)-Anhydrovinblastine 3',4'-anhydrovinblastine 3',4'-Dehydroisoleurosine 3',4'-Dehydrovinblastine 3',4'-Didehydroisoleurosine 3',4'-Didehydrovinblastine AC1L8MYG anhydrovinblastine Anhydrovincaleukoblastine F 81097 methyl 11-(acetyloxy)-12-ethyl-4-[17-ethyl-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0?,(1)(2).0?,(1)?]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0(1),?.0(2),?.0(1)?,(1)?]nonadeca-2,4,6,13-tetraene-10-carboxylate PL070534

1.2 Inchi
InChI=1S/C46H56N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,21-23,29,38-40,47,54H,8-9,15,17-20,24-26H2,1-7H3
1.3 InChkey
FFRFGVHNKJYNOV-UHFFFAOYSA-N
1.4 Canonical Smiles
CCC1=CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
1.5 Isomers Smiles
CCC1=C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9
[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)
OC
2. 3D Conformer
3. Properties
3.1 Appearance
white crystal power
3.2 Density
1.35
3.3 Melting Point
205-207°C
3.4 Refractive Index
1.67
4. Safety and Handling
4.1 Specification

Anhydrovinblastine (38390-45-3) , also can be called for 3',4'-Anhydrovinblastine ; 3',4'-Didehydro-4'-deoxyvincaleukoblastine ; 3',4'-Dehydroisoleurosine , is a dental local anesthetic. It is the most widely used local anesthetic in a number of European countries and is available in many countries around the world. Anhydrovinblastine (38390-45-3), In dentistry, is used both for infiltration and block injections. And it is used for pain control.
It is not contraindicated in patients with sulfa allergies; there is no cross-allergenicity between articaine's sulfer-bearing thiophene ring and sulfonamides.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

7. Precursor and Product
8. Computational chemical data
  • Molecular Weight:792.974g/mol
  • Molecular Formula:C46H56N4O8
  • Compound Is Canonicalized:True
  • XLogP3-AA:4
  • Exact Mass:792.41
  • Monoisotopic Mass:792.41
  • Complexity:1710
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:11
  • Topological Polar Surface Area:134A^2
  • Heavy Atom Count:58
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:8
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB/vAAAAAAAAAAAAAAAAAAAAWLFgAAwYMECAAAAAFiB9AAAHgAQCAAAD3zhngYyzvPJlgCo AyTyTAKCiCAhIiAImSF+bJgPJv7E9ZuGcChn8Bnb6Af62fOfqAACAgAKAABQgAYECBSgAAAAAAAA AA==
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