baccharinoid B7
PubChem CID: 44584528
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| Compound Synonyms | baccharinoid B7, CHEMBL477976 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,3R,6R,8R,12S,13R,17R,18E,20Z,24R,25S,26R)-6,12-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C29H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVZIONLFUHXCGG-WPOSTLQVSA-N |
| Fcsp3 | 0.7241379310344828 |
| Logs | -3.047 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.515 |
| Compound Name | baccharinoid B7 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 548.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.881099800000002 |
| Inchi | InChI=1S/C29H40O10/c1-16-9-10-35-20(18(3)30)7-5-6-8-24(32)39-21-12-23-29(15-37-29)27(21,4)28(14-36-26(34)25(16)33)13-19(31)17(2)11-22(28)38-23/h5-8,11,16,18-23,25,30-31,33H,9-10,12-15H2,1-4H3/b7-5+,8-6-/t16-,18-,19-,20-,21-,22-,23-,25+,27-,28-,29-/m1/s1 |
| Smiles | C[C@@H]1CCO[C@H](/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3[C@@]4([C@]2([C@]5(C[C@H](C(=C[C@H]5O3)C)O)COC(=O)[C@H]1O)C)CO4)[C@@H](C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baccharis Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients