chempirical

Vinorelbine

C45H54N4O8CAS 71486-22-1778.95 g/mol

Open in Covalent MOL file
NHNOOONHOOOOON
AlcoholAlkeneEsterEtherTertiary amine

Properties

Molecular formula
C45H54N4O8
Molar mass
778.95 g/mol
Exact mass
778.3942 Da
logP
4.75Crippen 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
71486-22-1
SMILES
CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2
InChIKey
GBABOYUKABKIAF-IELIFDKJSA-N
InChI
InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38+,39+,42+,43+,44-,45-/m0/s1

Weigh it out

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

Names and synonyms

10 names
  • Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-15-[(2R,6R,8S)-4-ethyl-1,3,6,7,8,9-hexahydro-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)-
  • F 80520
  • Navelbin
  • NanoVNB
  • INX 0125
  • Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-15-[(2R,6R,8S)-4-ethyl-1,3,6,7,8,9-hexahydro-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, 3′,4′-didehydro-4′-deoxy-
  • Nor-5′-anhydrovinblastine
  • KW 2307 base
  • Navelbine base

Work with Vinorelbine

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

Navelbine125317-39-792 % similar Anhydrovinblastine38390-45-392 % similar 4′-Deoxy-20′,20′-difluoro-5′-norvincaleukoblastine162652-95-179 % similar Vinblastine865-21-476 % similar Vinblastine sulfate143-67-972 % similar (+)-Vincristine57-22-767 % similar Vincristine sulfate2068-78-264 % similar Vindoline2182-14-159 % similar

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

Elsewhere

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