Aconitane-13,14,15-triol, 20-ethyl-1,6,8,16-tetramethoxy-4-(methoxymethyl)-, 14-benzoate, (1alpha,6alpha,14alpha,15alpha,16beta)-
PubChem CID: 78358553
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| Compound Synonyms | Neojiangyouaconitine, NJYA, 126266-35-1, Aconitane-13,14,15-triol, 20-ethyl-1,6,8,16-tetramethoxy-4-(methoxymethyl)-, 14-benzoate, (1alpha,6alpha,14alpha,15alpha,16beta)- |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-11-ethyl-5,7-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C33H47NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WXQMJWAPTHUPHW-WNDRHIBVSA-N |
| Fcsp3 | 0.7878787878787878 |
| Logs | -4.299 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.434 |
| Compound Name | Aconitane-13,14,15-triol, 20-ethyl-1,6,8,16-tetramethoxy-4-(methoxymethyl)-, 14-benzoate, (1alpha,6alpha,14alpha,15alpha,16beta)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 601.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 601.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 601.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7763252139534895 |
| Inchi | InChI=1S/C33H47NO9/c1-7-34-16-30(17-38-2)14-13-20(39-3)32-19-15-31(37)27(43-29(36)18-11-9-8-10-12-18)21(19)33(42-6,26(35)28(31)41-5)22(25(32)34)23(40-4)24(30)32/h8-12,19-28,35,37H,7,13-17H2,1-6H3/t19-,20+,21-,22?,23+,24-,25?,26+,27-,28+,30+,31-,32?,33-/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@H](C(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)OC)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 - 2. Outgoing r'ship
FOUND_INto/from Aconitum Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aconitum Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients