(2R,3R,6S,8R,12R,16S,20R,21S)-14-ethyl-6,19,21-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol
PubChem CID: 5316482
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 859.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3R,6S,8R,12R,16S,20R,21S)-14-ethyl-6,19,21-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C26H41NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWIDDPZEOXMSQE-HSRHHWRHSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.502 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.569 |
| Compound Name | (2R,3R,6S,8R,12R,16S,20R,21S)-14-ethyl-6,19,21-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 479.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 479.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 479.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6444068000000023 |
| Inchi | InChI=1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)28)26(22(25)27,34-13-33-24)21(32-5)20(23)25/h14-22,28H,6-13H2,1-5H3/t14?,15-,16+,17?,18-,19?,20-,21+,22?,23+,24-,25?,26+/m1/s1 |
| Smiles | CCN1C[C@@]2(CCC(C34[C@@H]2[C@@H]([C@]5(C31)[C@]6(C[C@@H](C7C[C@@H]4[C@@H]6C7O)OC)OCO5)OC)OC)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients