N-[(10S,12R,16S)-3,5,14-trimethoxy-13-oxo-4-[(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: 156021029
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| Compound Synonyms | CHEMBL4648148 |
|---|---|
| Topological Polar Surface Area | 173.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | N-[(10S,12R,16S)-3,5,14-trimethoxy-13-oxo-4-[(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 | -0.8 |
| Molecular Formula | C27H33NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKYQYZJFAFYEEP-CQTKWXSVSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -1.418 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.47 |
| Compound Name | N-[(10S,12R,16S)-3,5,14-trimethoxy-13-oxo-4-[(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 | 547.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 547.205 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 547.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.691399553846155 |
| Inchi | InChI=1S/C27H33NO11/c1-10(30)28-13-6-5-11-7-15(36-3)25(39-27-24(34)23(33)22(32)16(9-29)38-27)26(37-4)17(11)18-12-8-14(35-2)21(31)19(12)20(13)18/h7-8,12-13,16,19,22-24,27,29,32-34H,5-6,9H2,1-4H3,(H,28,30)/t12-,13+,16-,19-,22-,23+,24-,27+/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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC |
| 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