[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-8-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID: 101670822
Connections displayed (default: 10).
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| Topological Polar Surface Area | 153.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-8-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C50H73NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVEJRCQMQPVFDI-GRQPYNRXSA-N |
| Fcsp3 | 0.72 |
| Logs | -3.55 |
| Rotatable Bond Count | 24.0 |
| Logd | 4.04 |
| Compound Name | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-8-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 863.518 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 863.518 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 864.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -7.704618903225804 |
| Inchi | InChI=1S/C50H73NO11/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-37(53)62-50-38-34(30-48(56,45(60-6)43(50)54)44(38)61-46(55)33-26-23-22-24-27-33)49-36(58-4)29-35(52)47(32-57-3)31-51(8-2)42(49)39(50)40(59-5)41(47)49/h9-10,12-13,15-16,22-24,26-27,34-36,38-45,52,54,56H,7-8,11,14,17-21,25,28-32H2,1-6H3/b10-9+,13-12+,16-15+/t34-,35-,36+,38-,39+,40+,41-,42-,43+,44-,45+,47+,48-,49+,50-/m1/s1 |
| Smiles | CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2[C@H]6N(C7)CC)OC)COC)O)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients