(1R,3R,5R,7R,8R,9S,10R)-3-ethyl-5-[(2S,3R,4E,6E)-3-hydroxy-4,6-dimethylnona-4,6-dien-2-yl]-8,9,10-trimethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-1-ol
PubChem CID: 162972408
Connections displayed (default: 10).
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| Topological Polar Surface Area | 68.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 672.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,3R,5R,7R,8R,9S,10R)-3-ethyl-5-[(2S,3R,4E,6E)-3-hydroxy-4,6-dimethylnona-4,6-dien-2-yl]-8,9,10-trimethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C23H38O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QAPANHSCLYNNHY-RULDJZFHSA-N |
| Fcsp3 | 0.8260869565217391 |
| Logs | -4.235 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.806 |
| Compound Name | (1R,3R,5R,7R,8R,9S,10R)-3-ethyl-5-[(2S,3R,4E,6E)-3-hydroxy-4,6-dimethylnona-4,6-dien-2-yl]-8,9,10-trimethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.071722400000001 |
| Inchi | InChI=1S/C23H38O5/c1-9-11-13(3)12-14(4)19(24)15(5)23-18(8)22(25)17(7)20(26-23)16(6)21(10-2,27-22)28-23/h11-12,15-20,24-25H,9-10H2,1-8H3/b13-11+,14-12+/t15-,16+,17+,18-,19-,20-,21+,22+,23+/m0/s1 |
| Smiles | CC/C=C(\C)/C=C(\C)/[C@@H]([C@H](C)[C@@]12[C@H]([C@]3([C@@H]([C@@H](O1)[C@H]([C@](O3)(O2)CC)C)C)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oldenlandia Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Alpinum (Plant) Rel Props:Source_db:cmaup_ingredients