(2S,3R,4S,5R,6R)-2-[2-[(3R,5S,6S,9R,10R)-9-hydroxy-6,10-dimethylspiro[4.5]decan-3-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol
PubChem CID: 163049878
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.4 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 525.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,5R,6R)-2-[2-[(3R,5S,6S,9R,10R)-9-hydroxy-6,10-dimethylspiro[4.5]decan-3-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C21H38O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YVYUFXNUBVUJMU-QXLPULITSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.339 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.668 |
| Compound Name | (2S,3R,4S,5R,6R)-2-[2-[(3R,5S,6S,9R,10R)-9-hydroxy-6,10-dimethylspiro[4.5]decan-3-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 386.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2543798 |
| Inchi | InChI=1S/C21H38O6/c1-11-6-7-15(22)12(2)21(11)9-8-14(10-21)20(4,5)27-19-18(25)17(24)16(23)13(3)26-19/h11-19,22-25H,6-10H2,1-5H3/t11-,12-,13+,14+,15+,16-,17-,18+,19-,21-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]([C@@H]([C@]12CC[C@H](C2)C(C)(C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)C)O)O)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asclepias Syriaca (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clausena Euchrestifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ficus Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Populus Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Zanthoxylum Avicennae (Plant) Rel Props:Source_db:cmaup_ingredients