Maoesin E, (rel)-
PubChem CID: 50901237
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| Compound Synonyms | Maoesin E, (rel)-, CHEBI:70367, Q27138707 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 836.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,3S,4R,5R,8S,9S,10S,13R,15R)-3-acetyloxy-8,15-dihydroxy-5,9-dimethyl-14-methylidene-2-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C24H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YLAQTEHVFWEICH-MQAPUGLSSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -4.414 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.847 |
| Compound Name | Maoesin E, (rel)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 434.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.338079800000001 |
| Inchi | InChI=1S/C24H34O7/c1-12-15-6-7-16-23(5)17(27)8-9-22(4,11-30-13(2)25)19(23)18(31-14(3)26)21(29)24(16,10-15)20(12)28/h15-20,27-28H,1,6-11H2,2-5H3/t15-,16+,17+,18+,19-,20-,22+,23-,24+/m1/s1 |
| Smiles | CC(=O)OC[C@@]1(CC[C@@H]([C@@]2([C@@H]1[C@@H](C(=O)[C@]34[C@H]2CC[C@H](C3)C(=C)[C@H]4O)OC(=O)C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients