CID 11969566
PubChem CID: 11969566
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| Compound Synonyms | 78432-78-7, DTXSID60999764, NSC330754, AKOS032948128, NSC-330754, 4,10-Bis(acetyloxy)-1,7,13,19-tetrahydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate, (4R,7S,9R,10S,12S)-4,12-BIS(ACETYLOXY)-1,9,15-TRIHYDROXY-10-(HYDROXYMETHYL)-14,17,17-TRIMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0(3),(1)?.0?,?]HEPTADEC-13-EN-2-YL BENZOATE, [(4R,7S,9R,10S,12S)-4,12-Diacetyloxy-1,9,15-trihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(4R,7S,9R,10S,12S)-4,12-diacetyloxy-1,9,15-trihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C31H38O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SYDMVWLQJZBPIU-LSOODRMYSA-N |
| Fcsp3 | 0.6129032258064516 |
| Logs | -3.874 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.938 |
| Compound Name | CID 11969566 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 602.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.48548041395349 |
| Inchi | InChI=1S/C31H38O12/c1-15-19(35)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-32,20(36)11-21-30(24,14-40-21)43-17(3)34)25(37)23(41-16(2)33)22(15)28(31,4)5/h6-10,19-21,23-24,26,32,35-36,39H,11-14H2,1-5H3/t19?,20-,21+,23+,24?,26?,29+,30-,31?/m1/s1 |
| Smiles | CC1=C2[C@@H](C(=O)[C@]3([C@@H](C[C@H]4[C@@](C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)CO)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Taxus Sumatrana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients