[(1S,1'R,2'S,5R,6S,6'S,9R)-6',11-diacetyloxy-2'-formyl-1'-methyl-10-methylidene-2-oxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate
PubChem CID: 53323114
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| Compound Synonyms | CHEMBL1641895 |
|---|---|
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 972.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,1'R,2'S,5R,6S,6'S,9R)-6',11-diacetyloxy-2'-formyl-1'-methyl-10-methylidene-2-oxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C26H34O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MSMFJFBUEIHNHZ-KBMFATIWSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -4.061 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.104 |
| Compound Name | [(1S,1'R,2'S,5R,6S,6'S,9R)-6',11-diacetyloxy-2'-formyl-1'-methyl-10-methylidene-2-oxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 490.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.449603800000002 |
| Inchi | InChI=1S/C26H34O9/c1-14-18-6-7-19-25(13-33-23(31)26(19,10-18)22(14)35-17(4)30)9-8-21(34-16(3)29)24(5,20(25)11-27)12-32-15(2)28/h11,18-22H,1,6-10,12-13H2,2-5H3/t18-,19+,20-,21+,22?,24+,25-,26+/m1/s1 |
| Smiles | CC(=O)OC[C@@]1([C@H](CC[C@@]2([C@@H]1C=O)COC(=O)[C@]34[C@H]2CC[C@H](C3)C(=C)C4OC(=O)C)OC(=O)C)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