[(2S,5S,7R,8S,9R,10S,11R)-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
PubChem CID: 5318555
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2S,5S,7R,8S,9R,10S,11R)-7,9,10-trihydroxy-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 | 1.3 |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RCPNJMOECJYANN-ZSKWDBNYSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -4.304 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.799 |
| Compound Name | [(2S,5S,7R,8S,9R,10S,11R)-7,9,10-trihydroxy-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 | 392.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.985650400000001 |
| Inchi | InChI=1S/C22H32O6/c1-11-13-8-14(28-12(2)23)15-20-7-5-6-19(3,4)16(20)18(25)22(26,27-10-20)21(15,9-13)17(11)24/h13-18,24-26H,1,5-10H2,2-4H3/t13-,14?,15+,16-,17-,18+,20?,21+,22+/m1/s1 |
| Smiles | CC(=O)OC1C[C@@H]2C[C@]3([C@@H]1C45CCCC([C@H]4[C@@H]([C@@]3(OC5)O)O)(C)C)[C@@H](C2=C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Ternifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Ternifolius (Plant) Rel Props:Source_db:cmaup_ingredients