Maoecrystal Z
PubChem CID: 16091865
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| Compound Synonyms | Maoecrystal Z, CHEBI:66670, (4aS,4bS,5R,7S,8aS,9S,9aR)-9-hydroxy-1,1-dimethyl-10-oxo-7-(3-oxoprop-1-en-2-yl)decahydro-4bH-4a,8a-(methanooxymethano)fluoren-5-yl acetate, 6beta-Hydroxy-11alpha-acetoxy-6,7:8,15-di-seco-7,20-olide-6,8-cyclo-ent-kaur-16-en-15-aldehyde, [(1S,2S,3R,8S,9S,10R,12S)-2-hydroxy-4,4-dimethyl-14-oxo-12-(3-oxoprop-1-en-2-yl)-15-oxatetracyclo[6.5.3.01,9.03,8]hexadecan-10-yl] acetate, ((1S,2S,3R,8S,9S,10R,12S)-2-hydroxy-4,4-dimethyl-14-oxo-12-(3-oxoprop-1-en-2-yl)-15-oxatetracyclo(6.5.3.01,9.03,8)hexadecan-10-yl) acetate, Q27135289, 6b-Hydroxy-11a-acetoxy-6,7:8,15-di-seco-7,20-olide-6,8-cyclo-ent-kaur-16-en-15-aldehyde |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2S,3R,8S,9S,10R,12S)-2-hydroxy-4,4-dimethyl-14-oxo-12-(3-oxoprop-1-en-2-yl)-15-oxatetracyclo[6.5.3.01,9.03,8]hexadecan-10-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C22H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WAOUILKFOLDIAX-NJOKITKISA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -4.076 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.677 |
| Compound Name | Maoecrystal Z |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5530512000000014 |
| Inchi | InChI=1S/C22H30O6/c1-12(10-23)14-8-15(28-13(2)24)16-21-7-5-6-20(3,4)17(21)18(25)22(16,9-14)19(26)27-11-21/h10,14-18,25H,1,5-9,11H2,2-4H3/t14-,15-,16+,17-,18+,21-,22+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@H](C[C@]23[C@@H]1[C@@]4(CCCC([C@H]4[C@@H]2O)(C)C)COC3=O)C(=C)C=O |
| 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