7-Xylosyl-10-deacetyltaxol

C50H57NO17CAS 90332-63-1944.00 g/mol

Open in Covalent MOL file
OOOOOOHOHOHOOHOOHONHOHOOO
AcetalAlcoholAlkeneEsterEtherKetone

Properties

Molecular formula
C50H57NO17
Molar mass
944.00 g/mol
Exact mass
943.3626 Da
logP
2.20Crippen estimate
Polar surface area
277.6 Ų
H-bond donors / acceptors
7 / 17
Rotatable bonds
11
Stereocentres
S, R, S, S, R, S, R, S, R, S, R, S, S, S, 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
90332-63-1
SMILES
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](N=C(O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIKey
ORKLEZFXASNLFJ-DYLQFHMVSA-N
InChI
InChI=1S/C50H57NO17/c1-25-31(65-45(61)38(56)35(27-15-9-6-10-16-27)51-43(59)28-17-11-7-12-18-28)22-50(62)42(67-44(60)29-19-13-8-14-20-29)40-48(5,41(58)37(55)34(25)47(50,3)4)32(21-33-49(40,24-64-33)68-26(2)52)66-46-39(57)36(54)30(53)23-63-46/h6-20,30-33,35-40,42,46,53-57,62H,21-24H2,1-5H3,(H,51,59)/t30-,31+,32+,33-,35+,36+,37-,38-,39-,40+,42+,46+,48-,49+,50-/m1/s1

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Names and synonyms

9 names
  • Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-6,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-4-(β-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-, 12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-6,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-4-(β-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.
  • 10-Deacetyltaxol 7-xyloside
  • 10-Deacetyl-7-xylosyltaxol
  • 10-Deacetylpaclitaxel 7-xyloside
  • 7β-Xylosyl-10-deacetyltaxol
  • 10-Deacetyl-7-xylosylpaclitaxel
  • 7-Xylosyl-10-deacetylpaclitaxel

Work with 7-Xylosyl-10-deacetyltaxol

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-Xylosyltaxol90332-66-492 % similar 10-Deacetyltaxol78432-77-680 % similar 7-Epi-10-deacetyltaxol78454-17-880 % similar 7-Epi-Taxol105454-04-473 % similar Paclitaxel33069-62-473 % similar 7-O-(Triethylsilyl)taxol148930-55-672 % similar Docetaxel114977-28-572 % similar Docetaxel trihydrate148408-66-670 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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