[(1R,2S,5R,7R,8S,9S,10S,11R)-7,9-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate
PubChem CID: 101735666
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2S,5R,7R,8S,9S,10S,11R)-7,9-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C22H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FBTJZZXDFNRZCC-SZFJCGAVSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -4.516 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.005 |
| Compound Name | [(1R,2S,5R,7R,8S,9S,10S,11R)-7,9-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 376.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7369566000000005 |
| Inchi | InChI=1S/C22H32O5/c1-12-14-6-7-15-20-9-5-8-19(3,4)16(20)18(27-13(2)23)22(25,26-11-20)21(15,10-14)17(12)24/h14-18,24-25H,1,5-11H2,2-4H3/t14-,15+,16-,17-,18+,20-,21+,22-/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@H]2[C@]3(CCCC2(C)C)CO[C@]1([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Oresbia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rabdosia Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients