(1S,2R,5S,7S,9R,10R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-5,10-diol
PubChem CID: 44583439
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| Compound Synonyms | CHEMBL497816 |
|---|---|
| Topological Polar Surface Area | 53.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,5S,7S,9R,10R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-5,10-diol |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C27H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFSVGWISRPLYOZ-POKZUXAFSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.743 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.728 |
| Compound Name | (1S,2R,5S,7S,9R,10R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-5,10-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 418.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.503104400000002 |
| Inchi | InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26)24(30-27)23(22)29/h16-24,28-29H,6-15H2,1-5H3/t17-,18+,19-,20+,21+,22+,23-,24-,25-,26-,27-/m1/s1 |
| Smiles | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@@H]4[C@]5([C@@]3(CC[C@@H](C5)O)C)O4)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Sevangensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elsholtzia Blanda (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eupatorium Sternbergianum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Polanisia Dodecandra (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Prunus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients