17,24-Epoxy-25-hydroxybaccharan-3-one
PubChem CID: 21580206
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 17,24-epoxy-25-hydroxybaccharan-3-one, CHEBI:70461, Q27138798, (1R,2R,5S,8S,10R,11S,14R,15R,20R)-8-(2-hydroxypropan-2-yl)-1,2,5,15,19,19-hexamethyl-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosan-18-one |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | VNZKJWBMWIOMMJ-OIGIKTIKSA-N |
| Fcsp3 | 0.9666666666666668 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | 17,24-Epoxy-25-hydroxybaccharan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,5S,8S,10R,11S,14R,15R,20R)-8-(2-hydroxypropan-2-yl)-1,2,5,15,19,19-hexamethyl-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosan-18-one |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -7.0029074000000024 |
| Inchi | InChI=1S/C30H50O3/c1-25(2)20-11-16-30(8)21(28(20,6)15-12-22(25)31)10-9-19-24-27(5,17-18-29(19,30)7)14-13-23(33-24)26(3,4)32/h19-21,23-24,32H,9-18H2,1-8H3/t19-,20+,21-,23+,24-,27-,28+,29-,30-/m1/s1 |
| Smiles | C[C@]12CC[C@H](O[C@@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C(C)(C)O |
| Xlogp | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H50O3 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Foveolata (Plant) Rel Props:Source_db:cmaup_ingredients