Dormatinol
PubChem CID: 186648
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| Compound Synonyms | Dormantinol, Dormatinol, 50982-38-2, cholest-5-en-3beta,22S,26-triol, DTXSID90965255, CHEBI:229888, cholest-5-ene-3,22,26-triol, LMST01010101, (2S,5S,6S)-6-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,5-diol, DB-246784, (22S,25s)-cholest-5-ene-3beta,22,26-triol, Cholest-5-ene-3,22,26-triol, (3beta,22S,25S)- |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,5S,6S)-6-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,5-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C27H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YDFJGPFMKWECQA-BXTYSGRPSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -2.536 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.428 |
| Compound Name | Dormatinol |
| 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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.687404400000001 |
| Inchi | InChI=1S/C27H46O3/c1-17(16-28)5-10-25(30)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-25,28-30H,5,7-16H2,1-4H3/t17-,18-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1 |
| Smiles | C[C@@H](CC[C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Quaesita (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Leptactina Senegambica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Veratrum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients