Anhydrohirundigenin
PubChem CID: 102060418
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| Compound Synonyms | Anhydrohirundigenin, NS00093739 |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,4R,5R,8S,16S,19S,22R)-5,19-dimethyl-15,18,20-trioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosa-10,13-dien-8-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C21H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VSXJBZJIZDSPFF-JGQRDLFRSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -4.645 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.21 |
| Compound Name | Anhydrohirundigenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2040962000000004 |
| Inchi | InChI=1S/C21H28O4/c1-19-7-5-13(22)9-12(19)3-4-14-15(19)6-8-21-11-24-20(2)17(21)16(10-23-20)25-18(14)21/h3,13,15-17,22H,4-11H2,1-2H3/t13-,15-,16+,17+,19-,20+,21-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](CC1=CCC3=C4[C@@]5(CC[C@H]23)CO[C@@]6([C@H]5[C@H](O4)CO6)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vincetoxicum Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients