(1alpha,3alpha,6alpha,8beta,13beta,14alpha,16beta)-20-Ethyl-8-ethoxy-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate
PubChem CID: 102469270
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| Compound Synonyms | 8-O-Ethylyunaconitine, (1alpha,3alpha,6alpha,8beta,13beta,14alpha,16beta)-20-ethyl-8-ethoxy-3,13-dihydroxy-1,6,16- trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate |
|---|---|
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8-ethoxy-11-ethyl-5,14-dihydroxy-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 | 1.6 |
| Molecular Formula | C35H51NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YBCOIJNAMJAFSO-IWXJPZPUSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.141 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.304 |
| Compound Name | (1alpha,3alpha,6alpha,8beta,13beta,14alpha,16beta)-20-Ethyl-8-ethoxy-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 645.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 645.351 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 645.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.124919739130436 |
| Inchi | InChI=1S/C35H51NO10/c1-8-36-17-32(18-40-3)22(37)14-23(42-5)35-21-15-33(39)24(43-6)16-34(45-9-2,26(29(35)36)27(44-7)28(32)35)25(21)30(33)46-31(38)19-10-12-20(41-4)13-11-19/h10-13,21-30,37,39H,8-9,14-18H2,1-7H3/t21-,22-,23+,24+,25-,26+,27+,28-,29-,30-,32+,33+,34-,35+/m1/s1 |
| Smiles | CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OCC)OC)OC)O)COC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erica Australis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pinus Mugo (Plant) Rel Props:Source_db:cmaup_ingredients