(3E,7E)-2alpha,10beta-Diacetoxy-5alpha,13alpha,20-trihydroxy-3,8-secotaxa-3,7,11-trien-9-one
PubChem CID: 10837263
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| Compound Synonyms | CHEBI:228933, (3E,7E)-2alpha,10beta-Diacetoxy-5alpha,13alpha,20-trihydroxy-3,8-secotaxa-3,7,11-trien-9-one, [(1R,2S,3Z,5S,7E,10R,13S)-10-acetyloxy-5,13-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-2-bicyclo[9.3.1]pentadeca-3,7,11-trienyl] acetate |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 863.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,2S,3Z,5S,7E,10R,13S)-10-acetyloxy-5,13-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-2-bicyclo[9.3.1]pentadeca-3,7,11-trienyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C24H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHYWWQLZKXSUFQ-BAQFVPLCSA-N |
| Fcsp3 | 0.625 |
| Logs | -3.26 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.893 |
| Compound Name | (3E,7E)-2alpha,10beta-Diacetoxy-5alpha,13alpha,20-trihydroxy-3,8-secotaxa-3,7,11-trien-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 450.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.832473600000001 |
| Inchi | InChI=1S/C24H34O8/c1-12-7-8-18(28)16(11-25)9-20(31-14(3)26)17-10-19(29)13(2)21(24(17,5)6)23(22(12)30)32-15(4)27/h7,9,17-20,23,25,28-29H,8,10-11H2,1-6H3/b12-7+,16-9-/t17-,18-,19-,20-,23+/m0/s1 |
| Smiles | C/C/1=C\C[C@@H](/C(=C\[C@@H]([C@@H]2C[C@@H](C(=C(C2(C)C)[C@H](C1=O)OC(=O)C)C)O)OC(=O)C)/CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Austrotaxus Spicata (Plant) Rel Props:Source_db:cmaup_ingredients