[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-dihydroxy-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: 90645371
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3298774, BDBM50021950 |
|---|---|
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 920.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-dihydroxy-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 | 2.3 |
| Molecular Formula | C26H38O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BIIDYFNATFTPQL-YVHMHPCRSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -5.046 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.731 |
| Compound Name | [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-dihydroxy-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 | 462.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 462.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.8741146000000013 |
| Inchi | InChI=1S/C26H38O7/c1-9-12(2)23(30)32-19-13(3)10-25-21(28)14(4)11-26(25,33-25)22(29)15(5)18(27)16-17(20(19)31-8)24(16,6)7/h9-10,14-21,27-28H,11H2,1-8H3/b12-9-,13-10+/t14-,15+,16-,17+,18-,19+,20+,21-,25-,26-/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)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Antiquorum (Plant) Rel Props:Source_db:cmaup_ingredients