(5'R,9S,16S)-5',7,9-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-10,12-diene-6,2'-oxane]-16-ol
PubChem CID: 5316452
Connections displayed (default: 10).
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| Topological Polar Surface Area | 38.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5'R,9S,16S)-5',7,9-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-10,12-diene-6,2'-oxane]-16-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C26H38O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UZZLERCBIMSHIT-SOUZBSRVSA-N |
| Fcsp3 | 0.8461538461538461 |
| Logs | -5.617 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.294 |
| Compound Name | (5'R,9S,16S)-5',7,9-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-10,12-diene-6,2'-oxane]-16-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 398.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.265939400000001 |
| Inchi | InChI=1S/C26H38O3/c1-15-8-11-26(28-14-15)16(2)24-23(29-26)13-22-21-6-4-17-12-18(27)5-7-19(17)20(21)9-10-25(22,24)3/h9-10,15-18,21-24,27H,4-8,11-14H2,1-3H3/t15-,16?,17?,18+,21?,22?,23?,24?,25+,26?/m1/s1 |
| Smiles | C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(C=CC5=C6CC[C@@H](CC6CCC45)O)C)C)OC1 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Americana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Agave Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glaucium Flavum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Liriodendron Tulipifera (Plant) Rel Props:Source_db:cmaup_ingredients