(2S,4S,6S,8R,13S,18S)-11-ethyl-13-(hydroxymethyl)-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,9-diol
PubChem CID: 45115088
Connections displayed (default: 10).
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 876.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,4S,6S,8R,13S,18S)-11-ethyl-13-(hydroxymethyl)-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,9-diol |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C26H43NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QZLKGEWVHZXRAM-ISJQQBSNSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.006 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.792 |
| Compound Name | (2S,4S,6S,8R,13S,18S)-11-ethyl-13-(hydroxymethyl)-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,9-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 497.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 497.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 497.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7702998000000016 |
| Inchi | InChI=1S/C26H43NO8/c1-7-27-12-22(13-28)9-8-16(32-3)25-19(22)20(34-5)26(30,21(25)27)24(35-6)11-15(31-2)14-10-23(25,29)18(24)17(14)33-4/h14-21,28-30H,7-13H2,1-6H3/t14?,15-,16?,17-,18?,19?,20-,21?,22-,23-,24+,25?,26?/m0/s1 |
| Smiles | CCN1C[C@@]2(CCC(C34C2[C@@H](C(C31)([C@]5(C[C@@H](C6C[C@@]4(C5[C@H]6OC)O)OC)OC)O)OC)OC)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Excelsum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients