CID 24884090
PubChem CID: 24884090
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Szechenyine, 96562-88-8, [(2R,4R,5R,6S,7S,8R,13R,14R,16S,18R)-14-acetyloxy-8-ethoxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate, [(2R,5R,6S,7S,8R,13R,14R)-14-Acetyloxy-8-ethoxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate, DTXSID60914457, 3-(Acetyloxy)-8-ethoxy-20-ethyl-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate |
|---|---|
| Topological Polar Surface Area | 142.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,5R,6S,7S,8R,13R,14R)-14-acetyloxy-8-ethoxy-11-ethyl-5,7-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 | 1.2 |
| Molecular Formula | C36H51NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DXAQZKJLRXMIFW-HYCPVBSDSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.244 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.087 |
| Compound Name | CID 24884090 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 673.346 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 673.346 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 673.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9954600000000022 |
| Inchi | InChI=1S/C36H51NO11/c1-8-37-17-33(18-42-4)22(47-19(3)38)15-23(43-5)35-21-16-34(41)30(48-32(40)20-13-11-10-12-14-20)24(21)36(46-9-2,29(39)31(34)45-7)25(28(35)37)26(44-6)27(33)35/h10-14,21-31,39,41H,8-9,15-18H2,1-7H3/t21-,22-,23?,24?,25?,26?,27?,28?,29+,30?,31+,33+,34-,35?,36-/m1/s1 |
| Smiles | CCN1C[C@@]2([C@@H](CC(C34C2C(C(C31)[C@]5([C@H]([C@@H]([C@]6(C[C@@H]4C5C6OC(=O)C7=CC=CC=C7)O)OC)O)OCC)OC)OC)OC(=O)C)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Brachypodum (Plant) Rel Props:Source_db:cmaup_ingredients