chempirical

Navelbine

C49H60N4O14CAS 125317-39-7929.03 g/mol

Open in Covalent MOL file
NHNOOONHOOOOONOHOOHOHOOH
AlcoholAlkeneCarboxylic acidEsterEtherTertiary amine

Properties

Molecular formula
C49H60N4O14
Molar mass
929.03 g/mol
Exact mass
928.4106 Da
Melting point
190 °C
logP
2.63Crippen estimate
Polar surface area
248.9 Ų
H-bond donors / acceptors
6 / 15
Rotatable bonds
10
Stereocentres
R, S, R, S, R, R, R, R, R, Rin SMILES atom order

Identifiers

CAS number
125317-39-7
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.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey
UUHYRRXICWUZHW-RPZOAHRESA-N
InChI
InChI=1S/C45H54N4O8.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3;1-2,5-6H,(H,7,8)(H,9,10)/t28-,37-,38+,39+,42+,43+,44-,45-;1-,2-/m01/s1

Weigh it out

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

Names and synonyms

9 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,12R,19α)-, (2R,3R)-2,3-dihydroxybutanedioate (1:2) (salt)
  • C′-Norvincaleukoblastine, 3′,4′-didehydro-4′-deoxy-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (1:2) (salt)
  • Vinorelbine ditartrate
  • KW 2307
  • Navelbine ditartrate
  • Vinorelbine tartrate
  • Nor-5′-anhydrovinblastine ditartrate
  • 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)-, (2R,3R)-2,3-dihydroxybutanedioate (1:2) (salt)
  • 3′,4′-Didehydro-4′-deoxy-C′-norvincaleukoblastine tartrate

Work with Navelbine

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 Anhydrovinblastine38390-45-385 % similar 4′-Deoxy-20′,20′-difluoro-5′-norvincaleukoblastine162652-95-174 % similar Vinblastine865-21-471 % similar Vinblastine sulfate143-67-967 % similar (+)-Vincristine57-22-763 % similar Vincristine sulfate2068-78-260 % similar Vindesine sulfate59917-39-456 % similar

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

Elsewhere

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