Cassythic Acid
PubChem CID: 24799690
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| Compound Synonyms | cassythic acid, Cassythate, (12S)-7,17-dimethoxy-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1,6,8(20),14(19),15,17-hexaene-18-carboxylic acid, (12S)-7,17-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14(19),15,17-hexaene-18-carboxylic acid, CHEMBL404685, 1004981-48-9 |
|---|---|
| Topological Polar Surface Area | 86.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12S)-7,17-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14(19),15,17-hexaene-18-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C20H19NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NUPZSCVEOLWYJE-NSHDSACASA-N |
| Fcsp3 | 0.35 |
| Logs | -2.849 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.045 |
| Compound Name | Cassythic Acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 369.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 369.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 369.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2736014888888887 |
| Inchi | InChI=1S/C20H19NO6/c1-24-12-4-3-9-7-11-14-10(5-6-21-11)17(25-2)19-18(26-8-27-19)16(14)13(9)15(12)20(22)23/h3-4,11,21H,5-8H2,1-2H3,(H,22,23)/t11-/m0/s1 |
| Smiles | COC1=C(C2=C(C[C@H]3C4=C(CCN3)C(=C5C(=C42)OCO5)OC)C=C1)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cassytha Filiformis (Plant) Rel Props:Source_db:cmaup_ingredients