3alpha-Acetoxymaoesin A, (rel)-
PubChem CID: 70698236
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3alpha-Acetoxymaoesin A, (rel)-, CHEBI:70363, Q27138703 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 990.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,4R,6R,8S,9R,10R,11R,13R,16S,17S)-11-acetyloxy-8-hydroxy-17-(hydroxymethyl)-10-methyl-3-methylidene-2,15-dioxo-7,14-dioxapentacyclo[7.6.2.11,4.06,16.013,17]octadecan-10-yl]methyl acetate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Is Pains | False |
| Molecular Formula | C24H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WSLLKHLHBNYZFR-ADFKFDKLSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 3alpha-Acetoxymaoesin A, (rel)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.184 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 478.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 478.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6752628000000023 |
| Inchi | InChI=1S/C24H30O10/c1-10-13-5-14-17-23(7-13,19(10)28)21(30)34-16-6-15(32-12(3)27)22(4,9-31-11(2)26)18(20(29)33-14)24(16,17)8-25/h13-18,20,25,29H,1,5-9H2,2-4H3/t13-,14+,15+,16+,17+,18+,20-,22+,23-,24-/m0/s1 |
| Smiles | CC(=O)OC[C@@]1([C@@H](C[C@@H]2[C@@]3([C@@H]1[C@H](O[C@H]4[C@@H]3[C@]5(C[C@H](C4)C(=C)C5=O)C(=O)O2)O)CO)OC(=O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients