(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-10-en-15-ol
PubChem CID: 24893375
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 756.0 |
| 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-10-en-15-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C24H37NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CXNGUMABGNFTGU-MXQMVKHUSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -1.675 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.862 |
| 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-10-en-15-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 419.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 419.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 419.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9050844000000007 |
| Inchi | InChI=1S/C24H37NO5/c1-5-25-11-23(12-27-2)7-6-19(29-4)24-15-8-14-16(28-3)9-13(20(15)21(14)26)17(10-18(23)24)30-22(24)25/h14-16,18-22,26H,5-12H2,1-4H3/t14?,15?,16-,18?,19?,20?,21?,22?,23-,24?/m0/s1 |
| Smiles | CCN1C[C@@]2(CCC(C34C2CC(=C5C[C@@H](C6CC3C5C6O)OC)OC41)OC)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Liljestrandii (Plant) Rel Props:Source_db:cmaup_ingredients