(1R,2S,4S,6E,8R,13S,15S)-2-methoxy-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-ene-4,8-diol
PubChem CID: 162961621
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| Topological Polar Surface Area | 71.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2S,4S,6E,8R,13S,15S)-2-methoxy-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-ene-4,8-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C21H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XERAFJSRTHPUGI-MNECLBQXSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -2.663 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.742 |
| Compound Name | (1R,2S,4S,6E,8R,13S,15S)-2-methoxy-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-ene-4,8-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 364.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.281188400000001 |
| Inchi | InChI=1S/C21H32O5/c1-13-6-7-15-8-9-19-17(24-5)25-20(23,12-14(2)11-16(22)10-13)21(19,26-19)18(15,3)4/h11,15-17,22-23H,1,6-10,12H2,2-5H3/b14-11+/t15-,16+,17-,19-,20-,21-/m0/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 |
| Nring | 9.0 |
| 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