8-Linoleolyl-benzoylhypaconine
PubChem CID: 6426875
Connections displayed (default: 10).
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| Compound Synonyms | 8-Linoleolyl-benzoylhypaconine, 14-Benzoylhypaconine 8-linoleate, ALAYVBXDHKKDFW-VHLWOPCRSA-N, 8-O-Linoleoyl-14-benzoyl-3-deoxymesaconine |
|---|---|
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,6S,7S,8R,9R,13S,16S,18R)-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-8-[(9E,12E)-octadeca-9,12-dienoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C49H73NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ALAYVBXDHKKDFW-VHLWOPCRSA-N |
| Fcsp3 | 0.7551020408163265 |
| Logs | -3.644 |
| Rotatable Bond Count | 24.0 |
| Logd | 4.48 |
| Compound Name | 8-Linoleolyl-benzoylhypaconine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 835.523 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 835.523 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 836.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.352343999999999 |
| Inchi | InChI=1S/C49H73NO10/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-36(51)60-49-37-34(30-47(54,44(58-6)42(49)52)43(37)59-45(53)33-25-22-21-23-26-33)48-35(56-4)28-29-46(32-55-3)31-50(2)41(48)38(49)39(57-5)40(46)48/h11-12,14-15,21-23,25-26,34-35,37-44,52,54H,7-10,13,16-20,24,27-32H2,1-6H3/b12-11+,15-14+/t34?,35-,37?,38-,39-,40?,41?,42-,43?,44-,46-,47?,48-,49+/m0/s1 |
| Smiles | CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@]12[C@H]3[C@@H](C4[C@]5(CC[C@@H]([C@@]4(C3N(C5)C)C6C1C(C(C6)([C@H]([C@@H]2O)OC)O)OC(=O)C7=CC=CC=C7)OC)COC)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 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