chempirical

4′-Deoxy-20′,20′-difluoro-5′-norvincaleukoblastine

C45H54F2N4O8CAS 162652-95-1816.94 g/mol

Open in Covalent MOL file
NOOFFNNHONOHOOOO
AlcoholAlkeneAlkyl halideEsterEtherTertiary amine

Properties

Molecular formula
C45H54F2N4O8
Molar mass
816.94 g/mol
Exact mass
816.3910 Da
logP
5.08Crippen estimate
Polar surface area
133.9 Ų
H-bond donors / acceptors
2 / 11
Rotatable bonds
7
Stereocentres
R, R, S, S, R, R, S, R, Rin SMILES atom order

Identifiers

CAS number
162652-95-1
SMILES
CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[C@@H](C(C)(F)F)CN(Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32
InChIKey
NMDYYWFGPIMTKO-KLCPSUAYSA-N
InChI
InChI=1S/C45H54F2N4O8/c1-8-42-14-11-16-51-17-15-43(36(42)51)30-19-31(34(56-5)20-33(30)49(4)37(43)45(55,40(54)58-7)38(42)59-25(2)52)44(39(53)57-6)21-26-18-27(41(3,46)47)23-50(22-26)24-29-28-12-9-10-13-32(28)48-35(29)44/h9-14,19-20,26-27,36-38,48,55H,8,15-18,21-24H2,1-7H3/t26-,27+,36-,37+,38+,42+,43+,44-,45-/m0/s1

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

Names and synonyms

6 names
  • Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-15-[(2R,4R,6S,8S)-4-(1,1-difluoroethyl)-1,3,4,5,6,7,8,9-octahydro-8-(methoxycarbonyl)-2,6-methano-2H-azecino[4,3-B]indol-8-yl]-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2β,3β,4β,5α,12R,19α)-
  • C′-Norvincaleukoblastine, 4′-deoxy-20′,20′-difluoro-
  • 20′,20′-Difluoro-3′,4′-dihydrovinorelbine
  • 4′-Deoxy-20′,20′-difluoro-8′-norvincaleukoblastine
  • Vinflunine
  • Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-15-[(2R,4R,6S,8S)-4-(1,1-difluoroethyl)-1,3,4,5,6,7,8,9-octahydro-8-(methoxycarbonyl)-2,6-methano-2H-azecino[4,3-b]indol-8-yl]-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2β,3β,4β,5α,12β,19α)-

Work with 4′-Deoxy-20′,20′-difluoro-5′-norvincaleukoblastine

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

Vinorelbine71486-22-179 % similar Vinblastine865-21-477 % similar Anhydrovinblastine38390-45-374 % similar Navelbine125317-39-774 % similar Vinblastine sulfate143-67-973 % similar (+)-Vincristine57-22-768 % similar Vincristine sulfate2068-78-265 % similar Vindesine sulfate59917-39-458 % similar

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

Elsewhere

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