Vilmorrianine C
PubChem CID: 20055981
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| Compound Synonyms | Foresaconitine, Vilmorrianine C, 73870-35-6, [(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate, CHEBI:132637, YCA87035, (1alpha,6alpha,14alpha,16beta)-8-(acetyloxy)-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate, 8-(acetyloxy)-20-ethyl-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitan-14alpha-yl 4-methoxybenzoate |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C35H49NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LYUPEIXJYAJCHL-RMQZIYKOSA-N |
| Fcsp3 | 0.7714285714285715 |
| Logs | -4.425 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.075 |
| Compound Name | Vilmorrianine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 627.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 627.341 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 627.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.086371666666667 |
| Inchi | InChI=1S/C35H49NO9/c1-8-36-17-33(18-39-3)14-13-25(42-6)35-23-15-22-24(41-5)16-34(45-19(2)37,27(31(35)36)29(43-7)30(33)35)26(23)28(22)44-32(38)20-9-11-21(40-4)12-10-20/h9-12,22-31H,8,13-18H2,1-7H3/t22-,23-,24+,25+,26-,27+,28+,29+,30-,31?,33+,34-,35+/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)OC)OC(=O)C)OC)OC)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Bulleyanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aconitum Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aconitum Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all