methyl (2S,3R,5S,6R,10S)-5-hydroxy-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.15,19.02,10.03,8.017,20]henicosa-1(19),13(20),15,17-tetraene-18-carboxylate
PubChem CID: 24764127
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| Topological Polar Surface Area | 80.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (2S,3R,5S,6R,10S)-5-hydroxy-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.15,19.02,10.03,8.017,20]henicosa-1(19),13(20),15,17-tetraene-18-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C23H25NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JHCADBPJWZOJRG-VBIFSVJFSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -3.978 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.151 |
| Compound Name | methyl (2S,3R,5S,6R,10S)-5-hydroxy-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.15,19.02,10.03,8.017,20]henicosa-1(19),13(20),15,17-tetraene-18-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 395.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 395.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 395.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.065276172413794 |
| Inchi | InChI=1S/C23H25NO5/c1-11-9-24-10-12-4-5-14-16-13(6-7-29-14)17(21(26)28-3)18-19(16)22(12,2)15(24)8-23(11,27)20(18)25/h6-7,11-12,15,27H,4-5,8-10H2,1-3H3/t11-,12-,15-,22-,23+/m1/s1 |
| Smiles | C[C@@H]1CN2C[C@H]3CCC4=C5C(=C(C6=C5[C@]3([C@H]2C[C@]1(C6=O)O)C)C(=O)OC)C=CO4 |
| 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