Dihydrokopsingine
PubChem CID: 10575863
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| Compound Synonyms | dihydrokopsingine, 14,15-Hydrokopsingne, CHEMBL91913 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 885.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | dimethyl (1S,9R,16S,17R,18R,21R)-17,18-dihydroxy-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 |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C24H30N2O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HFFFKDJIGLVQMK-BAQUWZKJSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.461 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.499 |
| Compound Name | Dihydrokopsingine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.205 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4323136545454562 |
| Inchi | InChI=1S/C24H30N2O7/c1-31-15-7-4-6-14-16(15)26(20(29)33-3)23-10-9-21(18(27)24(23,30)19(28)32-2)8-5-12-25-13-11-22(14,23)17(21)25/h4,6-7,17-18,27,30H,5,8-13H2,1-3H3/t17-,18+,21-,22+,23-,24+/m0/s1 |
| Smiles | COC1=CC=CC2=C1N([C@]34[C@]25CCN6[C@H]5[C@](CCC6)(CC3)[C@H]([C@]4(C(=O)OC)O)O)C(=O)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kopsia Teoi (Plant) Rel Props:Source_db:cmaup_ingredients