[(1R,1'R,2'R,4'S,5S,6S,9R)-4'-acetyloxy-2'-(hydroxymethyl)-1'-methyl-10-methylidene-11-oxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate
PubChem CID: 44586016
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| Compound Synonyms | CHEMBL482906 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 806.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,1'R,2'R,4'S,5S,6S,9R)-4'-acetyloxy-2'-(hydroxymethyl)-1'-methyl-10-methylidene-11-oxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C24H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CYDPIHCYNDWGMB-UNTXESCWSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -4.007 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.559 |
| Compound Name | [(1R,1'R,2'R,4'S,5S,6S,9R)-4'-acetyloxy-2'-(hydroxymethyl)-1'-methyl-10-methylidene-11-oxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4169798000000022 |
| Inchi | InChI=1S/C24H34O7/c1-14-17-5-6-18-23(9-17,21(14)28)12-29-13-24(18)19(10-25)22(4,11-30-15(2)26)8-7-20(24)31-16(3)27/h17-20,25H,1,5-13H2,2-4H3/t17-,18-,19-,20+,22+,23+,24+/m1/s1 |
| Smiles | CC(=O)OC[C@@]1(CC[C@@H]([C@@]2([C@@H]1CO)COC[C@]34[C@H]2CC[C@H](C3)C(=C)C4=O)OC(=O)C)C |
| 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