[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4-acetyloxy-13-hydroxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 10029121
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| Compound Synonyms | CHEMBL3298785, BDBM50021974 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4-acetyloxy-13-hydroxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 2.8 |
| Molecular Formula | C28H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVXQNDJAWJPAFF-MCZFWMDGSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.503 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.829 |
| Compound Name | [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4-acetyloxy-13-hydroxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 504.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.361844000000002 |
| Inchi | InChI=1S/C28H40O8/c1-10-13(2)25(32)35-20-14(3)11-27-23(30)15(4)12-28(27,36-27)24(31)16(5)21(34-17(6)29)18-19(22(20)33-9)26(18,7)8/h10-11,15-16,18-23,30H,12H2,1-9H3/b13-10-,14-11+/t15-,16+,18-,19+,20+,21-,22+,23-,27-,28-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]\1[C@@H]([C@H]2[C@H](C2(C)C)[C@H]([C@H](C(=O)[C@@]34C[C@@H]([C@@H]([C@@]3(O4)/C=C1\C)O)C)C)OC(=O)C)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Antiquorum (Plant) Rel Props:Source_db:cmaup_ingredients