19-Hydroxy-1alpha,6-diacetoxy-6,7-seco-ent-kaur-16-en-15-one-7,20-olide
PubChem CID: 24899919
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| Compound Synonyms | Isodojaponin D, CBNU06, CHEMBL483515, 19-hydroxy-1alpha,6-diacetoxy-6,7-seco-ent-kaur-16-en-15-one-7,20-olide, [(1S,1'R,3'S,5S,6S,6'R,9R)-3'-acetyloxy-6'-(hydroxymethyl)-6'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl]methyl acetate |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 879.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,1'R,3'S,5S,6S,6'R,9R)-3'-acetyloxy-6'-(hydroxymethyl)-6'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C24H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WUJRTWPLVYPKCG-QITKAHHGSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.032 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.244 |
| Compound Name | 19-Hydroxy-1alpha,6-diacetoxy-6,7-seco-ent-kaur-16-en-15-one-7,20-olide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 448.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.648574400000002 |
| Inchi | InChI=1S/C24H32O8/c1-13-16-5-6-17-23(9-16,20(13)28)21(29)31-12-24(17)18(10-30-14(2)26)22(4,11-25)8-7-19(24)32-15(3)27/h16-19,25H,1,5-12H2,2-4H3/t16-,17-,18-,19+,22+,23+,24+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@](CC[C@@H]([C@]12COC(=O)[C@]34[C@H]2CC[C@H](C3)C(=C)C4=O)OC(=O)C)(C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients