[(1S,2S,5R,7R,8S,10S,11R)-7-acetyloxy-9-hydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-10-yl] acetate
PubChem CID: 102004472
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| Compound Synonyms | Odonicin, 51419-51-3 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 934.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2S,5R,7R,8S,10S,11R)-7-acetyloxy-9-hydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-10-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C24H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VIZWMBLJPXPZSQ-ZLRSNARGSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -4.496 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.464 |
| Compound Name | [(1S,2S,5R,7R,8S,10S,11R)-7-acetyloxy-9-hydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-10-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 430.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.372781400000002 |
| Inchi | InChI=1S/C24H30O7/c1-12-15-6-7-16-22-11-29-24(28,23(16,10-15)19(12)30-13(2)25)20(31-14(3)26)18(22)21(4,5)9-8-17(22)27/h8-9,15-16,18-20,28H,1,6-7,10-11H2,2-5H3/t15-,16+,18-,19-,20+,22-,23+,24?/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@H]2[C@@]3(COC1([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5OC(=O)C)O)C(=O)C=CC2(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rabdosia Longituba (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rabdosia Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients