Maoecrystal P
PubChem CID: 20056132
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| Compound Synonyms | maoecrystal P, (1S,2S,5R,8S,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-10-ene-7,9,16-trione, (1S,2S,5R,8S,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-14-oxapentacyclo(11.2.2.15,8.01,11.02,8)octadec-10-ene-7,9,16-trione, CHEMBL465683, 202589-45-5 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 818.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2S,5R,8S,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-10-ene-7,9,16-trione |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C20H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PTXBJCCXMBZGPW-ZUIFNPILSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.219 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.881 |
| Compound Name | Maoecrystal P |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9393242000000006 |
| Inchi | InChI=1S/C20H22O5/c1-9-10-4-5-11-19(7-10,16(9)23)17(24)14(22)15-18(2,3)13-6-12(21)20(11,15)8-25-13/h10-11,13,22H,1,4-8H2,2-3H3/t10-,11-,13-,19+,20-/m1/s1 |
| Smiles | CC1([C@H]2CC(=O)[C@@]3(C1=C(C(=O)[C@]45[C@H]3CC[C@H](C4)C(=C)C5=O)O)CO2)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rabdosia Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients