Rubriflorin A
PubChem CID: 16736657
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| Compound Synonyms | rubriflorin A, CHEMBL388392 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | methyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,16R,17R,20S,22R,23R,27S)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.11,8.116,22.03,7.014,23.016,20.011,27]heptacosan-17-yl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C30H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WBQRNKRTGAKXNI-DATCFSHWSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.762 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.982 |
| Compound Name | Rubriflorin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 558.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9307688000000023 |
| Inchi | InChI=1S/C30H38O10/c1-12-18-21-20(13(2)25(34)36-21)39-30-22(18)27(5,23(12)32)7-8-28(40-30)11-29-15(9-14(37-29)19(28)24(30)33)26(3,4)38-16(29)10-17(31)35-6/h12-16,18-22H,7-11H2,1-6H3/t12-,13-,14+,15-,16+,18+,19-,20+,21+,22-,27-,28-,29+,30-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H]3[C@@H]([C@@H](C(=O)O3)C)O[C@@]45[C@@H]2[C@@](C1=O)(CC[C@]6(O4)C[C@]78[C@@H](C[C@H]([C@H]6C5=O)O7)C(O[C@@H]8CC(=O)OC)(C)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients