chempirical

Anhydrovinblastine

C46H56N4O8CAS 38390-45-3792.97 g/mol

Open in Covalent MOL file
NHNOOONHOOOOON
AlcoholAlkeneEsterEtherTertiary amine

Properties

Molecular formula
C46H56N4O8
Molar mass
792.97 g/mol
Exact mass
792.4098 Da
logP
4.80Crippen estimate
Polar surface area
133.9 Ų
H-bond donors / acceptors
2 / 11
Rotatable bonds
7
Stereocentres
R, S, R, S, R, R, R, Rin SMILES atom order

Identifiers

CAS number
38390-45-3
SMILES
CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey
FFRFGVHNKJYNOV-ZCIMLLHDSA-N
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/t29-,38-,39+,40+,43+,44+,45-,46-/m0/s1

Weigh it out

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

Names and synonyms

12 names
  • Vincaleukoblastine, 3′,4′-didehydro-4′-deoxy-
  • 1H-Indolizino[8,1-cd]carbazole, vincaleukoblastine deriv.
  • 2H-3,7-Methanoazacycloundecino[5,4-b]indole, vincaleukoblastine deriv.
  • 3′,4′-Didehydro-4′-deoxyvincaleukoblastine
  • 3′,4′-Didehydroisoleurosine
  • Anhydrovincaleukoblastine
  • 3′,4′-Dehydrovinblastine
  • 3′,4′-Didehydrovinblastine
  • 3′,4′-Dehydroisoleurosine
  • 3′,4′-Anhydrovinblastine
  • (+)-Anhydrovinblastine
  • F 81097

Work with Anhydrovinblastine

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

Vinorelbine71486-22-192 % similar Navelbine125317-39-785 % similar Vinblastine865-21-482 % similar Vinblastine sulfate143-67-977 % similar 4′-Deoxy-20′,20′-difluoro-5′-norvincaleukoblastine162652-95-174 % similar (+)-Vincristine57-22-772 % similar Vincristine sulfate2068-78-268 % similar Vindesine sulfate59917-39-461 % similar

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

Elsewhere

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