[(1R,4S,5R,7R,8S,9S,10S,11R,15S)-4,7,9,10-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-2-en-15-yl] acetate
PubChem CID: 56659536
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| Compound Synonyms | CHEMBL1802175 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| 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 | [(1R,4S,5R,7R,8S,9S,10S,11R,15S)-4,7,9,10-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-2-en-15-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C22H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FVWUMQGTOQVUIL-PYFPKMBKSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -3.95 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.679 |
| Compound Name | [(1R,4S,5R,7R,8S,9S,10S,11R,15S)-4,7,9,10-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-2-en-15-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 406.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8816450000000007 |
| Inchi | InChI=1S/C22H30O7/c1-10-12-8-21(17(10)25)14(7-13(12)24)20-9-28-22(21,27)18(26)16(20)19(3,4)6-5-15(20)29-11(2)23/h7,12-13,15-18,24-27H,1,5-6,8-9H2,2-4H3/t12-,13+,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@]45C3=C[C@@H]([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 Adenolomus (Plant) Rel Props:Source_db:cmaup_ingredients