Vinblastine

C46H58N4O9CAS 865-21-4810.99 g/mol

Open in Covalent MOL file
HONHNOOONHOOOOON
AlcoholAlkeneEsterEtherTertiary amine

Properties

Molecular formula
C46H58N4O9
Molar mass
810.99 g/mol
Exact mass
810.4204 Da
Melting point
211–216 °C
pKa
5.4, 7.4
Water solubility
practically insoluble
logP
3.99Crippen estimate
Polar surface area
154.1 Ų
H-bond donors / acceptors
3 / 12
Rotatable bonds
7
Stereocentres
S, R, S, R, S, R, R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
865-21-4
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(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey
JXLYSJRDGCGARV-CFWMRBGOSA-N
InChI
InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1

Weigh it out

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

Names and synonyms

13 names · show all
  • Dimethyl(2β,3β,4β,5α,12β,19α)-15-[(5S,9S)-5-ethyl-5-hydroxy-9-(methoxycarbonyl)-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methanoazacycloundecino[5,4-b]indol-9-yl]-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3,4-dicarboxylate
  • Valban
  • Vincaleukoblastine
  • 1H-Indolizino[8,1-cd]carbazole, vincaleukoblastine deriv.
  • 2H-3,7-Methanoazacycloundecino[5,4-b]indole, vincaleukoblastine deriv.
  • Vinblastin
  • VLB
  • Vincaleucoblastine
  • Vincaleucoblastin
  • 1H-Indolizino[8,1-cd]carbazole-5-carboxylic acid, 4-(acetyloxy)-3a-ethyl-9-[5-ethyl-1,4,5,6,7,8,9,10-octahydro-5-hydroxy-9-(methoxycarbonyl)-2H-3,7-methanoazacycloundecino[5,4-b]indol-9-yl]-3a,4,5,5a,6,11,12,13a-octahydro-5-hydroxy-8-methoxy-6-methyl-, methyl ester, [3aR-[3aα,4β,5β,5aβ,9(3R*,5S*,7R*,9S*),10bR*,13aα]]-
  • [3aR-[3aα,4β,5β,5aβ,9(3R*,5S*,7R*,9S*),10bR*,13aα]]-Methyl 4-(acetyloxy)-3a-ethyl-9-[5-ethyl-1,4,5,6,7,8,9,10-octahydro-5-hydroxy-9-(methoxycarbonyl)-2H-3,7-methanoazacycloundecino[5,4-b]indol-9-yl]-3a,4,5,5a,6,11,12,13a-octahydro-5-hydroxy-8-methoxy-6-methyl-1H-indolizino[8,1-cd]carbazole-5-carboxylate
  • Rozevin
  • (+)-Vinblastine

Work with Vinblastine

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Vinblastine sulfate143-67-9Salt

Similar compounds

(+)-Vincristine57-22-789 % similar Vincristine sulfate2068-78-284 % similar Anhydrovinblastine38390-45-382 % similar 4′-Deoxy-20′,20′-difluoro-5′-norvincaleukoblastine162652-95-177 % similar Vinorelbine71486-22-176 % similar Vindesine sulfate59917-39-475 % similar Navelbine125317-39-771 % similar Vindoline2182-14-158 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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