CID 76763789
PubChem CID: 76763789
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Daphniyunnine A, 881388-87-0, Daphniyunine A, AKOS040761572, FS-9127, Methyl (1r,2s,3r,5r,6s,10s,16r,17r)-2,6-dimethyl-20-oxo-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-17-carboxylate, CS-0024059 |
|---|---|
| Topological Polar Surface Area | 46.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1R,2S,3R,5R,6S,10S,16R,17R)-2,6-dimethyl-20-oxo-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-17-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C23H31NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UMIPHFQOKSWKPK-ZGIUMOQOSA-N |
| Fcsp3 | 0.8260869565217391 |
| Logs | -4.281 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.688 |
| Compound Name | CID 76763789 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 369.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 369.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 369.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3975310000000003 |
| Inchi | InChI=1S/C23H31NO3/c1-12-10-24-11-14-6-4-13-5-7-15-17(21(26)27-3)9-23(19(13)15)20(25)16(12)8-18(24)22(14,23)2/h12,14-18H,4-11H2,1-3H3/t12-,14-,15-,16-,17-,18-,22-,23+/m1/s1 |
| Smiles | C[C@@H]1CN2C[C@H]3CCC4=C5[C@H](CC4)[C@@H](C[C@]56[C@]3([C@H]2C[C@H]1C6=O)C)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients