Lasiodonin acetonide
PubChem CID: 70697945
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| Compound Synonyms | Lasiodonin acetonide, CHEBI:67678, Q27136150 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2S,3R,6S,7S,8R,12S,16S,18R)-6,7-dihydroxy-9,9,14,14-tetramethyl-19-methylidene-5,13,15-trioxahexacyclo[16.2.1.01,6.02,16.03,8.03,12]henicosan-20-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Is Pains | False |
| Molecular Formula | C23H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FTUVGFINORCONN-AWHSDHHNSA-N |
| Fcsp3 | 0.8695652173913043 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Lasiodonin acetonide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.22 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 404.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2677186000000007 |
| Inchi | InChI=1S/C23H32O6/c1-11-12-8-13-15-21-10-27-23(26,22(15,9-12)17(11)24)18(25)16(21)19(2,3)7-6-14(21)29-20(4,5)28-13/h12-16,18,25-26H,1,6-10H2,2-5H3/t12-,13-,14-,15-,16+,18-,21-,22-,23+/m0/s1 |
| Smiles | CC1(CC[C@H]2[C@]34[C@@H]1[C@@H]([C@]([C@]56[C@H]3[C@H](C[C@@H](C5)C(=C)C6=O)OC(O2)(C)C)(OC4)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Adenolomus (Plant) Rel Props:Source_db:cmaup_ingredients