(3aR,5R,6S,7S,7aS)-7-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-ol
PubChem CID: 162912440
Connections displayed (default: 10).
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| Topological Polar Surface Area | 71.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 449.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aR,5R,6S,7S,7aS)-7-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-ol |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C18H25NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KDFFHQWIQPWMSY-SYIWKVFNSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.11 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.527 |
| Compound Name | (3aR,5R,6S,7S,7aS)-7-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 335.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 335.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 335.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.429380000000001 |
| Inchi | InChI=1S/C18H25NO5/c1-19-4-3-10-5-13(21)18(22-2)16(17(10)19)12-7-15-14(23-9-24-15)6-11(12)8-20/h6-7,10,13,16-18,20-21H,3-5,8-9H2,1-2H3/t10-,13-,16+,17+,18-/m1/s1 |
| Smiles | CN1CC[C@H]2[C@H]1[C@@H]([C@@H]([C@@H](C2)O)OC)C3=CC4=C(C=C3CO)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Conyza Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helminthostachys Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Prunus Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients