[(1S,3S,8R,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-8-methoxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadec-4-en-3-yl] (E)-2-methylbut-2-enoate
PubChem CID: 155550815
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| Compound Synonyms | CHEMBL4540857 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 938.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,3S,8R,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-8-methoxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadec-4-en-3-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C23H30O10 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KZBZOIFZWRIHNJ-PPKIHHAFSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -3.108 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.609 |
| Compound Name | [(1S,3S,8R,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-8-methoxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadec-4-en-3-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 466.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.194594600000001 |
| Inchi | InChI=1S/C23H30O10/c1-6-12(2)19(26)31-15-8-22-11-30-16(18(22)25)7-21(4,33-22)10-23(28-5)17(15)14(20(27)32-23)9-29-13(3)24/h6,15-16,18,25H,7-11H2,1-5H3/b12-6+/t15-,16-,18-,21+,22-,23+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C[C@]23CO[C@H]([C@@H]2O)C[C@@](O3)(C[C@@]4(C1=C(C(=O)O4)COC(=O)C)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyanthillium Cinereum (Plant) Rel Props:Source_db:cmaup_ingredients