(2S,9R,13S,14R,15R,17S)-13,14,16-trihydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione
PubChem CID: 5320152
Connections displayed (default: 10).
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| Topological Polar Surface Area | 123.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,9R,13S,14R,15R,17S)-13,14,16-trihydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C22H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WTMHOKZZJFYIGE-XYAGWBGBSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.144 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.82 |
| Compound Name | (2S,9R,13S,14R,15R,17S)-13,14,16-trihydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.491038000000001 |
| Inchi | InChI=1S/C22H32O8/c1-10-7-12(28-5)17(25)19(2)11(10)8-13-20(3)16(19)15(24)18(29-6)21(4,26)22(20,27)9-14(23)30-13/h7,10-11,13,15-16,18,24,26-27H,8-9H2,1-6H3/t10?,11?,13-,15?,16?,18-,19+,20-,21-,22+/m1/s1 |
| Smiles | CC1C=C(C(=O)[C@]2(C1C[C@@H]3[C@@]4(C2C([C@H]([C@@]([C@@]4(CC(=O)O3)O)(C)O)OC)O)C)C)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients