13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,6,8,10(15),11,13-hexaen-2-one
PubChem CID: 44566927
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| Compound Synonyms | CHEMBL517395 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,6,8,10(15),11,13-hexaen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.8 |
| Molecular Formula | C20H20N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YSSIADRRIPPTBF-QTLCYALVSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.329 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.767 |
| Compound Name | 13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,6,8,10(15),11,13-hexaen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.127 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 400.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1624028482758624 |
| Inchi | InChI=1S/C20H20N2O7/c23-8-14-17(25)18(26)19(27)20(29-14)28-9-1-2-10-11-5-6-21-12-3-4-15(24)22(16(11)12)13(10)7-9/h1-7,12,14,16-20,23,25-27H,8H2/t12?,14-,16?,17-,18+,19-,20-/m1/s1 |
| Smiles | C1=CC(=O)N2C3C1N=CC=C3C4=C2C=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eurycoma Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients