7-Xylosyl-10-deacetylbaccatin III
PubChem CID: 5315356
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| Compound Synonyms | 7-Xylosyl-10-deacetylbaccatin III, 157664-03-4, [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12,15-trihydroxy-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-deacetylbaccatin, PAYIYFPUFSJTDA-HEJNHQNCSA-N, AKOS040761253 |
|---|---|
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12,15-trihydroxy-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 | -0.9 |
| Molecular Formula | C34H44O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PAYIYFPUFSJTDA-HEJNHQNCSA-N |
| Fcsp3 | 0.6764705882352942 |
| Logs | -1.364 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.201 |
| Compound Name | 7-Xylosyl-10-deacetylbaccatin III |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 676.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 676.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 676.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.099114400000002 |
| Inchi | InChI=1S/C34H44O14/c1-15-18(36)12-34(43)28(47-29(42)17-9-7-6-8-10-17)26-32(5,27(41)24(39)22(15)31(34,3)4)20(11-21-33(26,14-45-21)48-16(2)35)46-30-25(40)23(38)19(37)13-44-30/h6-10,18-21,23-26,28,30,36-40,43H,11-14H2,1-5H3/t18-,19+,20-,21+,23-,24+,25+,26-,28-,30-,32+,33-,34+/m0/s1 |
| 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]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients