7-Xylosyltaxol

C52H59NO18CAS 90332-66-4986.03 g/mol

Open in Covalent MOL file
OOOOOHOHOHOOOOOOOHOOOHNHO
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

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
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

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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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