(4S,5S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyl-3,6-dioxa-11-azapentacyclo[10.7.1.02,7.09,20.014,19]icosa-1(20),2(7),8,12,14,16,18-heptaen-10-one
PubChem CID: 71573773
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| Topological Polar Surface Area | 86.3 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S,5S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyl-3,6-dioxa-11-azapentacyclo[10.7.1.02,7.09,20.014,19]icosa-1(20),2(7),8,12,14,16,18-heptaen-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C26H21NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZHNZYNWHIMNGO-FNODVLLQSA-N |
| Fcsp3 | 0.1923076923076923 |
| Logs | -7.132 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.459 |
| Compound Name | (4S,5S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyl-3,6-dioxa-11-azapentacyclo[10.7.1.02,7.09,20.014,19]icosa-1(20),2(7),8,12,14,16,18-heptaen-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 443.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 443.137 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 443.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1726058484848485 |
| Inchi | InChI=1S/C26H21NO6/c1-12-24(14-9-18(30-2)23(28)19(10-14)31-3)33-25-20(32-12)11-16-21-17(27-26(16)29)8-13-6-4-5-7-15(13)22(21)25/h4-12,24,28H,1-3H3,(H,27,29)/t12-,24+/m0/s1 |
| Smiles | C[C@H]1[C@@H](OC2=C(O1)C=C3C4=C2C5=CC=CC=C5C=C4NC3=O)C6=CC(=C(C(=C6)OC)O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients