[(1S,2R,4R,6E,8S,13R,15R)-4,8-dihydroxy-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-en-2-yl] acetate
PubChem CID: 24764026
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| Topological Polar Surface Area | 88.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2R,4R,6E,8S,13R,15R)-4,8-dihydroxy-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-en-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CMJANKGYCHNBQY-SBJOWSEZSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -4.466 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.958 |
| Compound Name | [(1S,2R,4R,6E,8S,13R,15R)-4,8-dihydroxy-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-en-2-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 | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4140504000000007 |
| Inchi | InChI=1S/C22H32O6/c1-13-6-7-16-8-9-20-18(26-15(3)23)27-21(25,12-14(2)11-17(24)10-13)22(20,28-20)19(16,4)5/h11,16-18,24-25H,1,6-10,12H2,2-5H3/b14-11+/t16-,17+,18+,20-,21-,22-/m1/s1 |
| Smiles | C/C/1=C\[C@H](CC(=C)CC[C@@H]2CC[C@@]34[C@H](O[C@](C1)([C@]3(C2(C)C)O4)O)OC(=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picris Kamtschatica (Plant) Rel Props:Source_db:cmaup_ingredients