Methyl 11,12-dimethoxychanofruticosinate
PubChem CID: 636966
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| Compound Synonyms | Methyl 11,12-dimethoxychanofruticosinate, 11,21-cycloaspidospermidine-1,2-dicarboxylic acid, 16,17-dimethoxy-21-oxo-, dimethyl ester, (2beta,12beta,19alpha)-, dimethyl (2beta,12beta,19alpha)-16,17-dimethoxy-21-oxo-11,21-cycloaspidospermidine-1,2-dicarboxylate, InChI=1/C25H30N2O7/c1-31-17-7-6-14-18(19(17)32-2)27(22(30)34-4)24(21(29)33-3)10-9-23-8-5-11-26-13-15(16(28)12-23)25(14,24)20(23)26/h6-7,15,20H,5,8-13H2,1-4H3/t15?,20-,23+,24+,25-/m0/s |
|---|---|
| Topological Polar Surface Area | 94.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 927.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | dimethyl (1R,4S,12R,13S,16R)-7,8-dimethoxy-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6(11),7,9-triene-4,5-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C25H30N2O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SADNZWUIRNBYPP-COBYOQRRSA-N |
| Fcsp3 | 0.64 |
| Logs | -4.334 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.098 |
| Compound Name | Methyl 11,12-dimethoxychanofruticosinate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.205 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 470.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5690742352941194 |
| Inchi | InChI=1S/C25H30N2O7/c1-31-17-7-6-14-18(19(17)32-2)27(22(30)34-4)24(21(29)33-3)10-9-23-8-5-11-26-13-15(16(28)12-23)25(14,24)20(23)26/h6-7,15,20H,5,8-13H2,1-4H3/t15-,20+,23-,24-,25+/m1/s1 |
| Smiles | COC1=C(C2=C(C=C1)[C@]34[C@@H]5CN6[C@H]3[C@](CCC6)(CC[C@@]4(N2C(=O)OC)C(=O)OC)CC5=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kopsia Flavida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Robinia Pseudoacacia (Plant) Rel Props:Source_db:cmaup_ingredients