CID 71463728
PubChem CID: 71463728
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| Compound Synonyms | Bruceine D, 21499-66-1, Brucein D, AKOS016007861, AC-34962, AS-56159, FB145214, (1R,2R,3R,6R,8S,12S,13S,15R,16S,17R)-2,3,12,15,16-PENTAHYDROXY-9,13,17-TRIMETHYL-5,18-DIOXAPENTACYCLO[12.5.0.0(1),?.0(2),(1)?.0?,(1)(3)]NONADEC-9-ENE-4,11-DIONE |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 855.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,3R,6R,8S,12S,13S,15R,16S,17R)-2,3,12,15,16-pentahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | -2.4 |
| Molecular Formula | C20H26O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JBDMZGKDLMGOFR-CXKYBQEYSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.357 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.468 |
| Compound Name | CID 71463728 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 410.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8599978000000006 |
| Inchi | InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12?,13+,14-,15-,17-,18+,19+,20+/m0/s1 |
| Smiles | CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45C2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients