16-hydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one
PubChem CID: 162976014
Connections displayed (default: 10).
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| Topological Polar Surface Area | 158.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 769.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 16-hydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C22H19NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEHWNOZSFDSAQK-PTSOYHJLSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -5.183 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.36 |
| Compound Name | 16-hydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 457.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 457.101 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 457.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3524635939393943 |
| Inchi | InChI=1S/C22H19NO10/c24-6-14-17(26)18(27)19(28)22(32-14)33-23-12-3-8-1-2-9(25)4-10(8)16-15(12)11(21(23)29)5-13-20(16)31-7-30-13/h1-5,14,17-19,22,24-28H,6-7H2/t14-,17-,18+,19-,22+/m1/s1 |
| Smiles | C1OC2=C(O1)C3=C4C=C(C=CC4=CC5=C3C(=C2)C(=O)N5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients