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

C45H54F2N4O8CAS 162652-95-1816.94 g/mol

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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

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
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

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