[(1S,2S,3R,5S,8S,9S,10S,11R,12R,15R)-3,9,10,15-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
PubChem CID: 102317173
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| Topological Polar Surface Area | 134.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 841.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3R,5S,8S,9S,10S,11R,12R,15R)-3,9,10,15-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C22H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCTFNFXLZNQINE-MQKGVAGOSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.459 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.053 |
| Compound Name | [(1S,2S,3R,5S,8S,9S,10S,11R,12R,15R)-3,9,10,15-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7888388000000013 |
| Inchi | InChI=1S/C22H30O8/c1-10-12-6-13(24)15-20-9-30-22(28,21(15,7-12)17(10)26)18(27)16(20)19(3,5-4-14(20)25)8-29-11(2)23/h12-16,18,24-25,27-28H,1,4-9H2,2-3H3/t12-,13-,14-,15+,16-,18+,19+,20+,21+,22-/m1/s1 |
| Smiles | CC(=O)OC[C@@]1(CC[C@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@H](C4)C(=C)C5=O)O)(OC3)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Enanderianus (Plant) Rel Props:Source_db:cmaup_ingredients