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7-Xylosyltaxol

CAT: 0013-GTR19195585-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195585-01Size:5 mg
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Description
7-Xylosyltaxol
CAS Number
90332-66-4
Field of Research
Signal Transduction
Smiles
CC (=O) O[C@@H]1C2=C (C) [C@H] (C[C@@] (O) ([C@@H] (OC (=O) c3ccccc3) [C@@H]3[C@@]4 (CO[C@@H]4C[C@H] (OC4OC[C@@H] (O) [C@H] (O) [C@H]4O) [C@@]3 (C) C1=O) OC (C) =O) C2 (C) C) OC (=O) [C@H] (O) [C@@H] (NC (=O) c1ccccc1) c1ccccc1
Molecular Formula
C52H59NO18
Molecular Weight
986.033
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

7-Xylosyltaxol

7-Xylosyltaxol has been reported in Taxus cuspidata with data available.

CAS Number90332-66-4
PubChem CID11094265
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Molecular FormulaC52H59NO18
Molecular Weight986.0
XLogP1
Topological Polar Surface Area280
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count16
Heavy Atom Count71
Formal Charge0
Complexity2060
SMILES
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)OC(=O)C
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
InChIKey
ZVEGOBHUZTXSFK-TZIKQHFSSA-N
Chemical Structure
2D Structure
2D structure of 7-Xylosyltaxol
CAS: 90332-66-4
CID: 11094265
Formula: C52H59NO18
MW: 986.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight986.0
XLogP31
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count16
Exact Mass985.37321403
Monoisotopic Mass985.37321403
Topological Polar Surface Area280 Ų
Heavy Atom Count71
Formal Charge0
Complexity2060
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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