Bryoamaride
PubChem CID: 44584115
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| Compound Synonyms | Bryoamaride, CHEMBL449483, BDBM50370694 |
|---|---|
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (8S,9R,10R,13R,14S,16R,17R)-17-[(2S)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione |
| Prediction Hob | 0.0 |
| Target Id | NPT741 |
| Xlogp | 0.9 |
| Molecular Formula | C36H54O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCAZYVAEXLGYLV-FQBWLROLSA-N |
| Fcsp3 | 0.8055555555555556 |
| Logs | -3.599 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.515 |
| Compound Name | Bryoamaride |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 678.362 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 678.362 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 678.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.106559200000003 |
| Inchi | InChI=1S/C36H54O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,13,18-19,21-22,25-28,30,37-38,41-43,45-46H,10-12,14-16H2,1-8H3/t18-,19-,21-,22+,25-,26+,27-,28+,30-,33+,34-,35+,36-/m1/s1 |
| Smiles | C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@@](C)(C(=O)CCC(C)(C)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gymnopetalum Integrifolium (Plant) Rel Props:Source_db:cmaup_ingredients