bonianic acid B, (rel)-
PubChem CID: 53356108
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| Compound Synonyms | bonianic acid B, (rel)-, Bonianic acid B, CHEBI:68101, CHEMBL1802042, Q27136592 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 988.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-acetyloxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-oxoheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C32H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZVKOTDKTSIZJGD-RCYNUSLWSA-N |
| Fcsp3 | 0.90625 |
| Logs | -4.483 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.284 |
| Compound Name | bonianic acid B, (rel)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 514.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.291431400000002 |
| Inchi | InChI=1S/C32H50O5/c1-19(2)23(34)9-8-20(3)22-12-14-29(6)24-10-11-25-30(7,27(35)36)26(37-21(4)33)13-15-31(25)18-32(24,31)17-16-28(22,29)5/h19-20,22,24-26H,8-18H2,1-7H3,(H,35,36)/t20-,22-,24+,25+,26+,28-,29+,30+,31-,32+/m1/s1 |
| Smiles | C[C@H](CCC(=O)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C(=O)O)OC(=O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Radermachera Boniana (Plant) Rel Props:Source_db:cmaup_ingredients