Daphnipaxinin
PubChem CID: 12096952
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| Compound Synonyms | Daphnipaxinin, (12S,15S,16R,18R,19S)-21-amino-15,19-dimethyl-4-oxa-14-azahexacyclo[14.4.1.02,7.08,20.012,19.014,18]henicosa-1(21),2(7),8(20)-triene-3,9-dione, (12S,15S,16R,18R,19S)-21-amino-15,19-dimethyl-4-oxa-14-azahexacyclo(14.4.1.02,7.08,20.012,19.014,18)henicosa-1(21),2(7),8(20)-triene-3,9-dione |
|---|---|
| Topological Polar Surface Area | 72.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 895.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (12S,15S,16R,18R,19S)-21-amino-15,19-dimethyl-4-oxa-14-azahexacyclo[14.4.1.02,7.08,20.012,19.014,18]henicosa-1(21),2(7),8(20)-triene-3,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C21H24N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UOYTYFVNDNZIOW-VZDSUCBGSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -3.65 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.643 |
| Compound Name | Daphnipaxinin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.179 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2455908000000004 |
| Inchi | InChI=1S/C21H24N2O3/c1-9-12-7-14-21(2)10(8-23(9)14)3-4-13(24)15-11-5-6-26-20(25)16(11)17(18(15)21)19(12)22/h9-10,12,14H,3-8,22H2,1-2H3/t9-,10+,12+,14+,21+/m0/s1 |
| Smiles | C[C@H]1[C@H]2C[C@H]3N1C[C@@H]4[C@]3(C5=C(C6=C(C5=C2N)C(=O)OCC6)C(=O)CC4)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients