baccharinoid B1
PubChem CID: 44584525
Connections displayed (default: 10).
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| Compound Synonyms | baccharinoid B1, CHEMBL502599 |
|---|---|
| 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,13S,14R,17R,18E,20Z,24R,25S,26R)-6,14-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 | 0.7 |
| Molecular Formula | C29H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYYBXMVTBWYBDY-KNMFTTMWSA-N |
| Fcsp3 | 0.7241379310344828 |
| Logs | -4.105 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.088 |
| Compound Name | baccharinoid B1 |
| 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 | -3.6164998000000024 |
| Inchi | InChI=1S/C29H40O10/c1-16-9-23-28(12-19(16)31)14-36-26(34)10-17(2)20(32)13-35-21(18(3)30)7-5-6-8-25(33)39-22-11-24(38-23)29(15-37-29)27(22,28)4/h5-9,17-24,30-32H,10-15H2,1-4H3/b7-5+,8-6-/t17-,18+,19+,20-,21+,22+,23+,24+,27+,28+,29+/m0/s1 |
| Smiles | C[C@H]1CC(=O)OC[C@]23C[C@H](C(=C[C@H]2O[C@@H]4C[C@H]([C@]3([C@@]45CO5)C)OC(=O)/C=C\C=C\[C@@H](OC[C@@H]1O)[C@@H](C)O)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