7-Xylosyl-10-deacetyltaxol C
PubChem CID: 15222314
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| Compound Synonyms | 7-Xylosyl-10-deacetyltaxol C, 90332-65-3, [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(hexanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,12-dihydroxy-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, 7-xylosyl-10-deacetyl taxol C, CHEMBL3397058, XGWGQEYABFGJID-UVDBIDMBSA-N, DTXSID101308975, HY-N7777, AKOS040760249, FS-6889, DA-49991, CS-0137312, (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-hexanamido-2-hydroxy-3-phenylpropanoyl]oxy}-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-oxatetracyclo[11.3.1.0(3),(1)?.0?,?]heptadec-13-en-2-yl benzoate |
|---|---|
| Topological Polar Surface Area | 274.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1880.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(hexanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,12-dihydroxy-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 |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C49H63NO17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XGWGQEYABFGJID-UVDBIDMBSA-N |
| Fcsp3 | 0.6122448979591837 |
| Logs | -3.927 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.286 |
| Compound Name | 7-Xylosyl-10-deacetyltaxol C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 937.41 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 937.41 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 938.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.134241913432838 |
| Inchi | InChI=1S/C49H63NO17/c1-7-8-11-20-33(53)50-35(27-16-12-9-13-17-27)38(56)44(60)64-30-22-49(61)42(66-43(59)28-18-14-10-15-19-28)40-47(6,41(58)37(55)34(25(30)2)46(49,4)5)31(21-32-48(40,24-63-32)67-26(3)51)65-45-39(57)36(54)29(52)23-62-45/h9-10,12-19,29-32,35-40,42,45,52,54-57,61H,7-8,11,20-24H2,1-6H3,(H,50,53)/t29-,30+,31+,32-,35+,36+,37-,38-,39-,40+,42+,45+,47-,48+,49-/m1/s1 |
| Smiles | CCCCCC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)(C(=O)[C@@H](C(=C2C)C3(C)C)O)C)OC(=O)C7=CC=CC=C7)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients