Kopsidine A
PubChem CID: 44575482
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| Compound Synonyms | Kopsidine A, 13,15-Dimethyl (1S,2R,6R,14S,15R,16R,18S,20S)-15-hydroxy-11,20-dimethoxy-17-oxa-3,13-diazaheptacyclo(12.6.2.0,.0,.0,.0,.0,)docosa-7(12),8,10-triene-13,15-dicarboxylic acid, 13,15-Dimethyl (1S,2R,6R,14S,15R,16R,18S,20S)-15-hydroxy-11,20-dimethoxy-17-oxa-3,13-diazaheptacyclo[12.6.2.0,.0,.0,.0,.0,]docosa-7(12),8,10-triene-13,15-dicarboxylic acid, dimethyl (1S,2R,6R,14S,15R,16S,18S,20R)-15-hydroxy-11,20-dimethoxy-17-oxa-3,13-diazaheptacyclo(12.6.2.01,16.02,6.03,18.06,14.07,12)docosa-7(12),8,10-triene-13,15-dicarboxylate, dimethyl (1S,2R,6R,14S,15R,16S,18S,20R)-15-hydroxy-11,20-dimethoxy-17-oxa-3,13-diazaheptacyclo[12.6.2.01,16.02,6.03,18.06,14.07,12]docosa-7(12),8,10-triene-13,15-dicarboxylate, CHEMBL516053, 149355-64-6 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 979.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | dimethyl (1S,2R,6R,14S,15R,16S,18S,20R)-15-hydroxy-11,20-dimethoxy-17-oxa-3,13-diazaheptacyclo[12.6.2.01,16.02,6.03,18.06,14.07,12]docosa-7(12),8,10-triene-13,15-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C25H30N2O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UYCLHXRXVKWWPD-LWNBEBGRSA-N |
| Fcsp3 | 0.68 |
| Logs | -2.432 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.016 |
| Compound Name | Kopsidine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.2 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 486.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2109873428571443 |
| Inchi | InChI=1S/C25H30N2O8/c1-31-14-7-5-6-13-17(14)27(21(29)34-4)24-9-8-22-15(32-2)12-16(26-11-10-23(13,24)18(22)26)35-19(22)25(24,30)20(28)33-3/h5-7,15-16,18-19,30H,8-12H2,1-4H3/t15-,16+,18+,19+,22-,23-,24+,25-/m1/s1 |
| Smiles | CO[C@@H]1C[C@H]2N3CC[C@@]45[C@@H]3[C@@]16CC[C@]4([C@@]([C@H]6O2)(C(=O)OC)O)N(C7=C5C=CC=C7OC)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kopsia Teoi (Plant) Rel Props:Source_db:cmaup_ingredients