Bruceantinoside-C
PubChem CID: 73355974
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| Compound Synonyms | Bruceantinoside C, Bruceantinoside-C, CHEMBL2368537 |
|---|---|
| Topological Polar Surface Area | 271.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | methyl (1R,2S,3R,6R,8S,9S,13S,14S,15R,16S,17R)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,12-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C36H48O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJIAVYYCXSQJAZ-SRHNQKLESA-N |
| Fcsp3 | 0.75 |
| Logs | -3.184 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.023 |
| Compound Name | Bruceantinoside-C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 768.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 768.284 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 768.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7984244000000036 |
| Inchi | InChI=1S/C36H48O18/c1-13-8-17(50-31-23(42)22(41)21(40)18(11-37)51-31)28(44)34(6)16(13)10-19-35-12-49-36(32(47)48-7,29(45)24(43)26(34)35)27(35)25(30(46)52-19)53-20(39)9-14(2)33(4,5)54-15(3)38/h8-9,13,16,18-19,21-27,29,31,37,40-43,45H,10-12H2,1-7H3/b14-9+/t13-,16+,18-,19-,21-,22+,23-,24-,25-,26-,27-,29+,31-,34+,35-,36-/m1/s1 |
| Smiles | C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Antidysenterica (Plant) Rel Props:Source_db:cmaup_ingredients