Paxdaphnidine A
PubChem CID: 21573252
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| Compound Synonyms | Paxdaphnidine A, Methyl (1S,2S,5R,6S,9S,15R,16R)-2-methyl-5-propan-2-yl-7-azapentacyclo[10.5.1.01,6.02,9.015,18]octadec-12(18)-ene-16-carboxylate, methyl (1S,2S,5R,6S,9S,15R,16R)-2-methyl-5-propan-2-yl-7-azapentacyclo(10.5.1.01,6.02,9.015,18)octadec-12(18)-ene-16-carboxylate |
|---|---|
| Topological Polar Surface Area | 38.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1S,2S,5R,6S,9S,15R,16R)-2-methyl-5-propan-2-yl-7-azapentacyclo[10.5.1.01,6.02,9.015,18]octadec-12(18)-ene-16-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C23H35NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ASJBAMFLUNNOSV-PQYFOXTFSA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -4.568 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.921 |
| Compound Name | Paxdaphnidine A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 357.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 357.267 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 357.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.277935599999999 |
| Inchi | InChI=1S/C23H35NO2/c1-13(2)16-9-10-22(3)15-7-5-14-6-8-17-18(21(25)26-4)11-23(22,19(14)17)20(16)24-12-15/h13,15-18,20,24H,5-12H2,1-4H3/t15-,16-,17-,18-,20+,22+,23+/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@]2([C@@H]3CCC4=C5[C@]2([C@H]1NC3)C[C@H]([C@H]5CC4)C(=O)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients