Bruceoside-C
PubChem CID: 44576042
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| Compound Synonyms | Bruceoside-C, CHEMBL506633 |
|---|---|
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | methyl (1R,2R,6S,7R,8R,13R,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyloxy)-4,11-dioxo-10-[(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-9-ene-17-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C32H42O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ASOOSZCOBHWYHJ-WPBRVXFDSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.181 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.544 |
| Compound Name | Bruceoside-C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 682.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 682.247 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 682.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.857866400000003 |
| Inchi | InChI=1S/C32H42O16/c1-11(2)6-16(35)46-24-18-12(3)23(48-28-21(39)20(38)19(37)14(9-33)45-28)13(34)8-30(18,4)25-22(40)26(41)32(29(42)43-5)15-7-17(36)47-27(24)31(15,25)10-44-32/h6,14-15,18-22,24-28,33,37-41H,7-10H2,1-5H3/t14-,15-,18-,19-,20+,21-,22-,24-,25-,26+,27-,28+,30+,31+,32-/m1/s1 |
| Smiles | CC1=C(C(=O)C[C@]2([C@H]1[C@H]([C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4CC(=O)O3)(OC5)C(=O)OC)O)O)OC(=O)C=C(C)C)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 | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients