[(2R,3R,5S,6S,8R,9R,10R,13S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID: 54604862
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| Compound Synonyms | Methyllycaconitine, NSC624746, NSC-624746 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,5S,6S,8R,9R,10R,13S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C37H50N2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLTANAWLDBYGFU-CBZNYASWSA-N |
| Fcsp3 | 0.7567567567567568 |
| Logs | -4.168 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.779 |
| Compound Name | [(2R,3R,5S,6S,8R,9R,10R,13S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 682.347 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 682.347 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 682.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.134040444897959 |
| Inchi | InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19?,21-,22+,24-,25?,27+,28?,29+,30-,33+,34-,35+,36?,37-/m0/s1 |
| Smiles | CCN1C[C@@]2(CCC(C34[C@@H]2[C@@H]([C@]([C@@H]31)([C@]5(C[C@@H]([C@@H]6C[C@@H]4[C@@H]5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Delphinium Elatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Leducii (Plant) Rel Props:Source_db:cmaup_ingredients