[(1S,2S,3S,5S,7R,8S,9R,10S,11R,15S)-3,7,9,10-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
PubChem CID: 145963119
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| Compound Synonyms | CHEMBL4163752 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 779.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3S,5S,7R,8S,9R,10S,11R,15S)-3,7,9,10-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C22H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BZKSNWLPKDNFLE-PUEVCICCSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -4.238 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.497 |
| Compound Name | [(1S,2S,3S,5S,7R,8S,9R,10S,11R,15S)-3,7,9,10-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2406442000000006 |
| Inchi | InChI=1S/C22H32O7/c1-10-12-7-13(24)15-20-9-28-22(27,21(15,8-12)17(10)25)18(26)16(20)19(3,4)6-5-14(20)29-11(2)23/h12-18,24-27H,1,5-9H2,2-4H3/t12-,13+,14+,15+,16-,17-,18+,20+,21+,22+/m1/s1 |
| Smiles | CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@@]([C@H]2O)([C@]45[C@H]3[C@H](C[C@H](C4)C(=C)[C@H]5O)O)O)(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients