(1S,2S,5S,8R,9R,13R,14S,15R,19S)-14,19-dihydroxy-11,16,16-trimethyl-6-methylidene-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-7-one
PubChem CID: 101650332
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| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2S,5S,8R,9R,13R,14S,15R,19S)-14,19-dihydroxy-11,16,16-trimethyl-6-methylidene-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C22H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRNDKTYPVUYEHT-XXDZPQQHSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -4.18 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.161 |
| Compound Name | (1S,2S,5S,8R,9R,13R,14S,15R,19S)-14,19-dihydroxy-11,16,16-trimethyl-6-methylidene-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1807512000000004 |
| Inchi | InChI=1S/C22H30O6/c1-10-12-5-6-13-20-9-26-22(17(25)15(20)19(3,4)8-7-14(20)23)21(13,16(10)24)18(12)27-11(2)28-22/h11-15,17-18,23,25H,1,5-9H2,2-4H3/t11?,12-,13-,14-,15+,17-,18+,20+,21-,22-/m0/s1 |
| Smiles | CC1O[C@@H]2[C@H]3CC[C@@H]4[C@@]2(C(=O)C3=C)[C@@]5(O1)[C@H]([C@H]6[C@@]4(CO5)[C@H](CCC6(C)C)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Trichocarpa (Plant) Rel Props:Source_db:cmaup_ingredients