chempirical

Vindesine sulfate

C43H57N5O11SCAS 59917-39-4852.01 g/mol

Open in Covalent MOL file
OHNHNOOONHONH2OHONOSOHOOH
AlcoholAlkeneEsterEtherTertiary amine

Properties

Molecular formula
C43H57N5O11S
Molar mass
852.01 g/mol
Exact mass
851.3775 Da
Melting point
above 250 °C
logP
3.13Crippen estimate
Polar surface area
240.4 Ų
H-bond donors / acceptors
8 / 12
Rotatable bonds
6
Stereocentres
S, S, S, R, S, R, R, R, Rin SMILES atom order

Identifiers

CAS number
59917-39-4
SMILES
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=N)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O
InChIKey
COFJBSXICYYSKG-FJFFLIEUSA-N
InChI
InChI=1S/C43H55N5O7.H2O4S/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50;1-5(2,3)4/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50);(H2,1,2,3,4)/t25-,34+,35-,36-,39+,40-,41-,42+,43+;/m1./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

13 names · show all
  • Vincaleukoblastine, 3-(aminocarbonyl)-O4-deacetyl-3-de(methoxycarbonyl)-, sulfate (1:1)
  • Vincaleukoblastine, 3-(aminocarbonyl)-O4-deacetyl-3-de(methoxycarbonyl)-, sulfate (1:1) (salt)
  • 1H-Indolizino[8,1-cd]carbazole, vincaleukoblastine deriv.
  • 2H-3,7-Methanoazacycloundecino[5,4-b]indole, vincaleukoblastine deriv.
  • Desacetylvinblastine amide sulfate
  • DAVA
  • Lilly 99094
  • NSC 245467
  • Eldesine
  • Eldisine
  • LY 099094
  • Fildesin
  • Xi ai ke vial

Work with Vindesine sulfate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Vinblastine sulfate143-67-980 % similar Vinblastine865-21-475 % similar Vincristine sulfate2068-78-272 % similar (+)-Vincristine57-22-767 % similar Anhydrovinblastine38390-45-361 % similar 4′-Deoxy-20′,20′-difluoro-5′-norvincaleukoblastine162652-95-158 % similar Vinorelbine71486-22-157 % similar Navelbine125317-39-756 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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