[(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,17R,18R)-11-ethyl-5,8-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID: 70690649
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| Compound Synonyms | CHEMBL2062826 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,17R,18R)-11-ethyl-5,8-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C32H45NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LJCURQUGUNFEQL-KUOZCRLVSA-N |
| Fcsp3 | 0.78125 |
| Logs | -4.147 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.323 |
| Compound Name | [(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,17R,18R)-11-ethyl-5,8-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 571.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 571.315 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 571.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.93840088292683 |
| Inchi | InChI=1S/C32H45NO8/c1-6-33-16-29(17-37-2)13-12-20(38-3)32-19-14-30(35)21(39-4)15-31(36,23(26(32)33)24(40-5)25(29)32)22(19)27(30)41-28(34)18-10-8-7-9-11-18/h7-11,19-27,35-36H,6,12-17H2,1-5H3/t19-,20+,21+,22-,23+,24+,25-,26?,27-,29+,30+,31-,32+/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)O)OC)O)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