methyl (1S,4R,7S,8S,10R,11R,12R,16S)-7-ethyl-2-oxa-14-azaheptacyclo[9.7.2.01,12.04,8.04,16.07,14.08,12]icosane-10-carboxylate
PubChem CID: 163026769
Connections displayed (default: 10).
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| Topological Polar Surface Area | 38.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 739.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1S,4R,7S,8S,10R,11R,12R,16S)-7-ethyl-2-oxa-14-azaheptacyclo[9.7.2.01,12.04,8.04,16.07,14.08,12]icosane-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C22H31NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GUZFWJSFDMIBBS-YGEKAIPGSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -5.688 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.986 |
| Compound Name | methyl (1S,4R,7S,8S,10R,11R,12R,16S)-7-ethyl-2-oxa-14-azaheptacyclo[9.7.2.01,12.04,8.04,16.07,14.08,12]icosane-10-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 357.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 357.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 357.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.376762800000001 |
| Inchi | InChI=1S/C22H31NO3/c1-3-19-9-8-18-13-26-20-6-4-14(18)11-23(19)12-21(20)16(5-7-20)15(17(24)25-2)10-22(18,19)21/h14-16H,3-13H2,1-2H3/t14-,15-,16-,18-,19+,20-,21+,22-/m1/s1 |
| Smiles | CC[C@]12CC[C@]34[C@]15C[C@H]([C@@H]6[C@]57CN2C[C@H]3CC[C@]7(CC6)OC4)C(=O)OC |
| 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