[(1R,2S,3S,5S,7R,8S,9S,10S,11R,15S)-7,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
PubChem CID: 101306770
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| 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 | [(1R,2S,3S,5S,7R,8S,9S,10S,11R,15S)-7,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C22H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GPEGTSAHBPPFTF-ZPZIEGDJSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -3.969 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.291 |
| Compound Name | [(1R,2S,3S,5S,7R,8S,9S,10S,11R,15S)-7,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-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(29-11(2)23)15-20-9-28-22(27,21(15,8-12)17(10)25)18(26)16(20)19(3,4)6-5-14(20)24/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]1C[C@@H]2C[C@]3([C@@H]1[C@@]45CO[C@@]3([C@H]([C@@H]4C(CC[C@@H]5O)(C)C)O)O)[C@@H](C2=C)O |
| 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 Isodon Oresbia (Plant) Rel Props:Source_db:cmaup_ingredients