6Alpha-Hydroxyundulatine
PubChem CID: 15479738
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| Compound Synonyms | 6Alpha-Hydroxyundulatine, (1S,11R,13R,15R,16S,18R)-9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo(10.6.2.01,13.02,10.04,8.016,18)icosa-2,4(8),9-trien-11-ol, (1S,11R,13R,15R,16S,18R)-9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.01,13.02,10.04,8.016,18]icosa-2,4(8),9-trien-11-ol, CHEMBL2146606, 31129-05-2 |
|---|---|
| Topological Polar Surface Area | 72.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,11R,13R,15R,16S,18R)-9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.01,13.02,10.04,8.016,18]icosa-2,4(8),9-trien-11-ol |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C18H21NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MSOASAXKAHRWRY-GJEABJGOSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.564 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.949 |
| Compound Name | 6Alpha-Hydroxyundulatine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 347.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 347.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 347.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5621754000000005 |
| Inchi | InChI=1S/C18H21NO6/c1-21-9-6-11-18(16-14(9)25-16)3-4-19(11)17(20)12-8(18)5-10-13(15(12)22-2)24-7-23-10/h5,9,11,14,16-17,20H,3-4,6-7H2,1-2H3/t9-,11-,14+,16+,17-,18+/m1/s1 |
| Smiles | CO[C@@H]1C[C@@H]2[C@@]3(CCN2[C@@H](C4=C(C5=C(C=C43)OCO5)OC)O)[C@@H]6[C@H]1O6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amaryllidaceae (Plant) Rel Props:Source_db:cmaup_ingredients