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Home> Hot Product Listed V   > Vincaleukoblastine,1-demethyl-
114-07-8 structure

Vincaleukoblastine,1-demethyl-

Iupac Name:(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CAS No.:114-07-8
Molecular Weight:733.937
Molecular Formula:C54H97N9O17 (isomer)
Names and Identifiers
Synonyms

1-demethylvincaleukoblastine 1-Demethyl-vincaleukoblastine AC1L4EVJ brn 4227361 FT-0666250 LS-162160 methyl 11-(acetyloxy)-12-ethyl-4-[17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0?,(1)(2).0?,(1)?]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.0(1),?.0(2),?.0(1)?,(1)?]nonadeca-2,4,6,13-tetraene-10-carboxylate n-deformylleurocristine n-deformylvincristine n-demethylvinblastine n-demethylvincaleukoblastine n-desmethyl vinblastine N-Desmethylvinblastine PL048781 vincaleukoblastine, 1-demethyl-

Inchi
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
InChkey
ULGZDMOVFRHVEP-RWJQBGPGSA-N
Canonical Smiles
CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O
Isomers Smiles
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H]
(C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@@H]3[C@H]([C@@
H](C[C@@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
Properties
Density
1.58
Melting Point
138-140℃
Vapour
4.94E-31mmHg at 25°C
Refractive Index
-74 ° (C=2, EtOH)
Alpha
-74.5 o (C=2, ETHANOL)
HS Code
29415000
Safety and Handling
Risk Statements
R42/43
Safety Statements
S24;S37;S45
Transport
MAC
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
AbbVie Logistics B.V. 2017
Pliva Hrvatska doo 2014
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:733.937g/mol
  • Molecular Formula:C54H97N9O17
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.7
  • Exact Mass:733.461
  • Monoisotopic Mass:733.461
  • Complexity:1180
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:194A^2
  • Heavy Atom Count:51
  • Defined Atom Stereocenter Count:18
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB+PAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAACAAADXzxgAcCCAMABgAI AICQCAAAAAAAAAAAAAEIAAATEBYAgAAmQAAHIAAXAAHK7PzOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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  • Fax:86-22-58951207
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