[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (E)-2-methylbut-2-enoate
PubChem CID: 90645380
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3298784, BDBM50021973 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 3.5 |
| Molecular Formula | C31H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NDFXRYYKHPTWQZ-MZWRPCJGSA-N |
| Fcsp3 | 0.7096774193548387 |
| Logs | -4.472 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.774 |
| Compound Name | [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 574.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.982435400000001 |
| Inchi | InChI=1S/C31H42O10/c1-11-14(2)28(36)40-23-15(3)12-31-27(39-20(8)34)16(4)13-30(31,41-31)26(35)17(5)24(37-18(6)32)21-22(29(21,9)10)25(23)38-19(7)33/h11-12,16-17,21-25,27H,13H2,1-10H3/b14-11+,15-12+/t16-,17+,21-,22+,23+,24-,25+,27-,30-,31-/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)OC(=O)C)C)C)OC(=O)C)OC(=O)C |
| 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