Kopsinganol
PubChem CID: 11113501
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| Compound Synonyms | kopsinganol, dimethyl (1S,9R,15S,16S,17R,18R,21R)-15,17,18-trihydroxy-4-methoxy-2,12-diazahexacyclo(14.2.2.19,12.01,9.03,8.016,21)henicosa-3(8),4,6-triene-2,18-dicarboxylate, dimethyl (1S,9R,15S,16S,17R,18R,21R)-15,17,18-trihydroxy-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2,18-dicarboxylate, CHEMBL96132, 149355-63-5 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 917.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | dimethyl (1S,9R,15S,16S,17R,18R,21R)-15,17,18-trihydroxy-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2,18-dicarboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Is Pains | False |
| Molecular Formula | C24H30N2O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GDGFOGDXGVRMOU-SYUAKYNNSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Kopsinganol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.2 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 474.2 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 474.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.916450235294119 |
| Inchi | InChI=1S/C24H30N2O8/c1-32-14-6-4-5-13-16(14)26(20(30)34-3)23-9-8-21(18(28)24(23,31)19(29)33-2)15(27)7-11-25-12-10-22(13,23)17(21)25/h4-6,15,17-18,27-28,31H,7-12H2,1-3H3/t15-,17-,18+,21+,22+,23-,24+/m0/s1 |
| Smiles | COC1=CC=CC2=C1N([C@]34[C@]25CCN6[C@H]5[C@@](CC3)([C@H](CC6)O)[C@H]([C@]4(C(=O)OC)O)O)C(=O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients