[(5S,13S)-7-ethyl-2,13-dimethoxy-5-(methoxymethyl)-9-oxa-7-azahexacyclo[8.7.2.114,17.01,8.05,18.011,16]icos-18-en-15-yl] benzoate
PubChem CID: 5317386
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 964.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(5S,13S)-7-ethyl-2,13-dimethoxy-5-(methoxymethyl)-9-oxa-7-azahexacyclo[8.7.2.114,17.01,8.05,18.011,16]icos-18-en-15-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C31H41NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LBMXBLVNGWHBDT-JBJSTPGESA-N |
| Fcsp3 | 0.7096774193548387 |
| Logs | -4.455 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.153 |
| Compound Name | [(5S,13S)-7-ethyl-2,13-dimethoxy-5-(methoxymethyl)-9-oxa-7-azahexacyclo[8.7.2.114,17.01,8.05,18.011,16]icos-18-en-15-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 523.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 523.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 523.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.830196105263161 |
| Inchi | InChI=1S/C31H41NO6/c1-5-32-16-30(17-34-2)12-11-25(36-4)31-21-13-20-22(35-3)14-19(23(15-24(30)31)37-29(31)32)26(21)27(20)38-28(33)18-9-7-6-8-10-18/h6-10,15,19-23,25-27,29H,5,11-14,16-17H2,1-4H3/t19?,20?,21?,22-,23?,25?,26?,27?,29?,30-,31?/m0/s1 |
| Smiles | CCN1C[C@@]2(CCC(C34C1OC(C=C23)C5C[C@@H](C6CC4C5C6OC(=O)C7=CC=CC=C7)OC)OC)COC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Kongboense (Plant) Rel Props:Source_db:cmaup_ingredients