Benzoylhypaconine
PubChem CID: 123132012
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| Compound Synonyms | Benzoylhypaconine, 14-O-Benzoylhypaconine, Hypaconine 14-benzoate, 3-Deoxymesaconine 14-benzoate, CHEBI:132634, (1alpha,6alpha,14alpha,15alpha,16beta)-8,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate, 8,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14alpha-yl benzoate, 63238-66-4, Aconitane-8,13,14,15-tetrol, 4-(methoxymethyl)-20-methyl-1,6,16-trimethoxy-, 14-benzoate, (1-alpha,6-alpha,14-alpha,15-alpha,16-beta)-, NS00094339 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-5,7,8-trihydroxy-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 |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Is Pains | False |
| Molecular Formula | C31H43NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MDFCJNFOINXVSU-SQZQQIIISA-N |
| Fcsp3 | 0.7741935483870968 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Benzoylhypaconine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 573.294 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 573.294 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 573.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.17242728292683 |
| Inchi | InChI=1S/C31H43NO9/c1-32-14-28(15-37-2)12-11-18(38-3)30-17-13-29(35)25(41-27(34)16-9-7-6-8-10-16)19(17)31(36,24(33)26(29)40-5)20(23(30)32)21(39-4)22(28)30/h6-10,17-26,33,35-36H,11-15H2,1-5H3/t17-,18+,19-,20+,21+,22-,23?,24+,25-,26+,28+,29-,30+,31-/m1/s1 |
| Smiles | CN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)COC |
| 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 Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients