9-Deacetyl Taxinine
PubChem CID: 10603013
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| Compound Synonyms | 9-Deacetyl Taxinine, CHEMBL434235 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2R,3R,5S,8R,9R,10R)-2,10-diacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C33H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZLWREWIXSHVJD-AYFFSUKUSA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -4.805 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.408 |
| Compound Name | 9-Deacetyl Taxinine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 564.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.378277682926831 |
| Inchi | InChI=1S/C33H40O8/c1-18-24(36)17-23-29(39-20(3)34)28-19(2)25(41-26(37)14-13-22-11-9-8-10-12-22)15-16-33(28,7)31(38)30(40-21(4)35)27(18)32(23,5)6/h8-14,23,25,28-31,38H,2,15-17H2,1,3-7H3/b14-13+/t23-,25-,28-,29+,30+,31-,33+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)O)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients