CID 14060344
PubChem CID: 14060344
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| Compound Synonyms | Bruceanol-B, CHEMBL449556, Methyl (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-3-hexanoyloxy-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-3-hexanoyloxy-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C27H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NZDAVMOPAYYVCK-NYBJRCFSSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -3.921 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.063 |
| Compound Name | CID 14060344 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 536.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2435588000000015 |
| Inchi | InChI=1S/C27H36O11/c1-5-6-7-8-16(29)38-18-20-26-11-36-27(20,24(34)35-4)22(32)17(30)19(26)25(3)13(10-15(26)37-23(18)33)12(2)9-14(28)21(25)31/h9,13,15,17-22,30-32H,5-8,10-11H2,1-4H3/t13-,15+,17+,18+,19+,20+,21+,22-,25-,26+,27-/m0/s1 |
| Smiles | CCCCCC(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@@]2([C@H]([C@@H]([C@@H]3[C@@]5([C@@H](C[C@H]4OC1=O)C(=CC(=O)[C@H]5O)C)C)O)O)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Antidysenterica (Plant) Rel Props:Source_db:cmaup_ingredients