[(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-7-hydroxy-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: 20057253
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL7573373, CHEMBL2062950 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-7-hydroxy-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 | 2.3 |
| Molecular Formula | C34H47NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QKWSDRKVSSNPCU-BTKSOWDRSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -4.138 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.915 |
| Compound Name | [(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-7-hydroxy-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 | 613.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 613.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 613.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.475446690909092 |
| Inchi | InChI=1S/C34H47NO9/c1-7-35-16-32(17-39-3)14-13-22(40-4)33-21-15-20-25(43-31(38)19-11-9-8-10-12-19)23(21)34(44-18(2)36,30(37)26(20)41-5)24(29(33)35)27(42-6)28(32)33/h8-12,20-30,37H,7,13-17H2,1-6H3/t20-,21+,22-,23+,24-,25-,26+,27-,28+,29?,30-,32-,33-,34+/m0/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@H]([C@@H]6OC(=O)C7=CC=CC=C7)[C@H]([C@@H]5O)OC)OC(=O)C)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