chempirical

7-Xylosyltaxol

C52H59NO18CAS 90332-66-4986.03 g/mol

Open in Covalent MOL file
OOOOOOHOHOHOOOOOOHOOOHNHO
AcetalAlcoholAlkeneEsterEtherKetone

Properties

Molecular formula
C52H59NO18
Molar mass
986.03 g/mol
Exact mass
985.3732 Da
logP
2.77Crippen estimate
Polar surface area
283.7 Ų
H-bond donors / acceptors
6 / 18
Rotatable bonds
12
Stereocentres
R, S, S, S, R, S, R, R, S, R, S, S, S, R, Sin SMILES atom order

Identifiers

CAS number
90332-66-4
SMILES
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](N=C(O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C
InChIKey
ZVEGOBHUZTXSFK-TZIKQHFSSA-N
InChI
InChI=1S/C52H59NO18/c1-26-33(68-47(63)39(58)37(29-16-10-7-11-17-29)53-45(61)30-18-12-8-13-19-30)23-52(64)44(70-46(62)31-20-14-9-15-21-31)42-50(6,43(60)41(67-27(2)54)36(26)49(52,4)5)34(22-35-51(42,25-66-35)71-28(3)55)69-48-40(59)38(57)32(56)24-65-48/h7-21,32-35,37-42,44,48,56-59,64H,22-25H2,1-6H3,(H,53,61)/t32-,33+,34+,35-,37+,38+,39-,40-,41-,42+,44+,48+,50-,51+,52-/m1/s1

Weigh it out

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

Names and synonyms

6 names
  • Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-4-(D-xylopyranosyloxy)-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)-
  • Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-4-(D-xylopyranosyloxy)-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, [2aR-[2aα,4β,4aβ,6β,9α(αR*,βS*),11α,12α,12aα,12bα]]-
  • 7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete, benzenepropanoic acid deriv.
  • Taxol-7-xyloside
  • 7-(β-Xylosyl)taxol
  • 7-Xylosylpaclitaxel

Work with 7-Xylosyltaxol

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

7-Xylosyl-10-deacetyltaxol90332-63-192 % similar 7-Epi-taxol105454-04-481 % similar Paclitaxel33069-62-481 % similar 7-O-(Triethylsilyl)taxol148930-55-679 % similar 10-Deacetyltaxol78432-77-673 % similar 7-Epi-10-deacetyltaxol78454-17-873 % similar Cabazitaxel183133-96-272 % similar Cephalomannine71610-00-970 % similar

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

Elsewhere

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