N-[(10S,12R,16S)-4-hydroxy-3,14-dimethoxy-13-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-tetracyclo[9.5.0.02,7.012,16]hexadeca-1(11),2,4,6,14-pentaenyl]acetamide
PubChem CID: 156011120
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4634017 |
|---|---|
| Topological Polar Surface Area | 184.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | N-[(10S,12R,16S)-4-hydroxy-3,14-dimethoxy-13-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-tetracyclo[9.5.0.02,7.012,16]hexadeca-1(11),2,4,6,14-pentaenyl]acetamide |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C26H31NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPWXACYYFWAKCU-GZPODLMVSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -1.167 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.531 |
| Compound Name | N-[(10S,12R,16S)-4-hydroxy-3,14-dimethoxy-13-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-tetracyclo[9.5.0.02,7.012,16]hexadeca-1(11),2,4,6,14-pentaenyl]acetamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 533.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 533.19 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 533.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4655281052631595 |
| Inchi | InChI=1S/C26H31NO11/c1-9(29)27-12-5-4-10-6-14(37-26-24(34)23(33)21(31)15(8-28)38-26)22(32)25(36-3)16(10)17-11-7-13(35-2)20(30)18(11)19(12)17/h6-7,11-12,15,18,21,23-24,26,28,31-34H,4-5,8H2,1-3H3,(H,27,29)/t11-,12+,15-,18-,21-,23+,24-,26-/m1/s1 |
| Smiles | CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=C1[C@H]4[C@@H]3C=C(C4=O)OC)OC)O)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 Gloriosa Superba (Plant) Rel Props:Source_db:cmaup_ingredients