Anhydrodebromaplysiatoxin
PubChem CID: 393063
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | NSC694448, Anhydro-, Anhydrodebromaplysiatoxin, CHEMBL5285231, NSC-694448 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 976.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,3R,4S,5S,9R)-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-13-ene-7,11-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C32H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCEQACRMJXGKHI-UOYYIASUSA-N |
| Fcsp3 | 0.6875 |
| Logs | -4.281 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.635 |
| Compound Name | Anhydrodebromaplysiatoxin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 574.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.909700882926832 |
| Inchi | InChI=1S/C32H46O9/c1-18(11-12-24(37-7)22-9-8-10-23(34)13-22)30-20(3)27-17-32(41-30)31(5,6)16-19(2)25(40-32)14-28(35)38-26(21(4)33)15-29(36)39-27/h8-10,13,18,20-21,24,26-27,30,33-34H,11-12,14-17H2,1-7H3/t18-,20-,21+,24-,26+,27-,30+,32+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2C[C@]3(C(CC(=C(O3)CC(=O)O[C@H](CC(=O)O2)[C@@H](C)O)C)(C)C)O[C@@H]1[C@@H](C)CC[C@@H](C4=CC(=CC=C4)O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Camphora (Plant) Rel Props:Source_db:cmaup_ingredients