[(1S,2R,3R,4S,5S,6R,7S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-7-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID: 102146471
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,2R,3R,4S,5S,6R,7S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-7-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C33H45NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYVIYJCHYUIXLX-NNASVCRSSA-N |
| Fcsp3 | 0.7575757575757576 |
| Logs | -3.931 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.821 |
| Compound Name | [(1S,2R,3R,4S,5S,6R,7S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-7-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 599.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 599.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 599.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.22372601395349 |
| Inchi | InChI=1S/C33H45NO9/c1-17(35)43-33-22-20(14-19(25(40-5)29(33)36)24(22)42-30(37)18-10-8-7-9-11-18)32-21(39-4)12-13-31(16-38-3)15-34(2)28(32)23(33)26(41-6)27(31)32/h7-11,19-29,36H,12-16H2,1-6H3/t19-,20+,21-,22+,23-,24-,25+,26-,27+,28+,29-,31-,32-,33+/m0/s1 |
| Smiles | CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@H]([C@@H]3OC(=O)C4=CC=CC=C4)[C@H]([C@@H]1O)OC)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2[C@H]6N(C7)C)OC)COC)OC |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Aconitum Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Aconitum Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients