9-Deacetyl-9-benzoyl-10-debenzoyltaxchinin A
PubChem CID: 5316351
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| Compound Synonyms | 9-Deacetyl-9-benzoyl-10-debenzoyltaxchinin A, 172486-22-5, [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-6,10-diacetyloxy-2,4,8-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate, AKOS040761289, CS-0159003 |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-6,10-diacetyloxy-2,4,8-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C31H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJRNRUMUBVLZKF-SRXXEXFGSA-N |
| Fcsp3 | 0.5806451612903226 |
| Logs | -3.886 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.859 |
| Compound Name | 9-Deacetyl-9-benzoyl-10-debenzoyltaxchinin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 572.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4306288829268303 |
| Inchi | InChI=1S/C31H40O10/c1-15-20(34)13-22(39-17(3)32)30(7)24(15)26(40-18(4)33)31(29(5,6)38)14-21(35)16(2)23(31)25(36)27(30)41-28(37)19-11-9-8-10-12-19/h8-12,20-22,24-27,34-36,38H,1,13-14H2,2-7H3/t20-,21-,22-,24-,25+,26-,27-,30+,31-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Taxus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients