chempirical

7-Xylosyl-10-deacetyltaxol

C50H57NO17CAS 90332-63-1944.00 g/mol

Open in Covalent MOL file
OOOOOOHOHHOOOHOOHONHOOHOO
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

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

Weigh it out

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

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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