Deoxyyuzurimine
PubChem CID: 70682265
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| Compound Synonyms | Deoxyyuzurimine, methyl (1R,3R,4R,10S,14S,15R,17R,18S)-17-acetyloxy-18-(acetyloxymethyl)-14-methyl-12-azahexacyclo(10.6.1.11,4.010,18.015,19.07,20)icos-7(20)-ene-3-carboxylate, methyl (1R,3R,4R,10S,14S,15R,17R,18S)-17-acetyloxy-18-(acetyloxymethyl)-14-methyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icos-7(20)-ene-3-carboxylate, CHEMBL2062996 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 974.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1R,3R,4R,10S,14S,15R,17R,18S)-17-acetyloxy-18-(acetyloxymethyl)-14-methyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icos-7(20)-ene-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C27H37NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OWUYOAUTJIUDTH-SKUSZXGNSA-N |
| Fcsp3 | 0.8148148148148148 |
| Logs | -4.161 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.46 |
| Compound Name | Deoxyyuzurimine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 471.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 471.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 471.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.757182800000002 |
| Inchi | InChI=1S/C27H37NO6/c1-14-11-28-12-18-7-5-17-6-8-19-21(25(31)32-4)10-26(23(17)19)24(28)20(14)9-22(34-16(3)30)27(18,26)13-33-15(2)29/h14,18-22,24H,5-13H2,1-4H3/t14-,18-,19-,20-,21-,22-,24?,26+,27-/m1/s1 |
| Smiles | C[C@@H]1CN2C[C@H]3CCC4=C5[C@H](CC4)[C@@H](C[C@@]56C2[C@@H]1C[C@H]([C@]63COC(=O)C)OC(=O)C)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphniphyllum Macropodum (Plant) Rel Props:Source_db:cmaup_ingredients