2'-Hydroxystemofoline
PubChem CID: 44575725
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| Compound Synonyms | 2'-Hydroxystemofoline, CHEMBL491987 |
|---|---|
| Topological Polar Surface Area | 77.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 865.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (5Z)-5-[(1S,4S,5R,6S,8S,9S,13S)-9-[(2S)-2-hydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C22H29NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WXCVDEUJZBRYIT-DOKLQMRDSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -4.454 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.789 |
| Compound Name | 2'-Hydroxystemofoline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 403.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 403.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 403.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1800450000000016 |
| Inchi | InChI=1S/C22H29NO6/c1-5-12(24)9-21-14-6-7-23(21)13-8-15(21)28-22(14)16(13)10(2)18(29-22)19-17(26-4)11(3)20(25)27-19/h10,12-16,24H,5-9H2,1-4H3/b19-18-/t10-,12-,13-,14-,15-,16+,21-,22+/m0/s1 |
| Smiles | CC[C@@H](C[C@@]12[C@@H]3CCN1[C@H]4C[C@@H]2O[C@]35[C@@H]4[C@@H](/C(=C/6\C(=C(C(=O)O6)C)OC)/O5)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients