Cinnafragrin C
PubChem CID: 44419505
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| Compound Synonyms | cinnafragrin C, CHEMBL218539, 910246-15-0 |
|---|---|
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1R,4S,4aS,8aS)-3-[(1S,2S,7S,8R,11S,13R,15R)-11-[[(4S,5S,5aS,9aS)-5-acetyloxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-4-yl]oxy]-8-acetyloxy-2,6,6-trimethyl-12,14,16-trioxatetracyclo[8.6.0.01,13.02,7]hexadec-9-en-15-yl]-4-formyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] acetate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Is Pains | False |
| Molecular Formula | C51H70O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTOQPRPHVXEGPA-NVRFQOFVSA-N |
| Fcsp3 | 0.7843137254901961 |
| Rotatable Bond Count | 10.0 |
| Compound Name | Cinnafragrin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 906.477 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 906.477 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 907.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.917963399999998 |
| Inchi | InChI=1S/C51H70O14/c1-26(53)59-32-22-30(50(57,25-52)48(11)20-14-17-44(4,5)37(32)48)42-64-43-51(65-42)31(23-33(60-27(2)54)38-45(6,7)18-15-21-49(38,51)12)41(63-43)62-35-29-24-58-40(56)34(29)47(10)19-13-16-46(8,9)39(47)36(35)61-28(3)55/h22-23,25,32-33,35-39,41-43,57H,13-21,24H2,1-12H3/t32-,33-,35+,36-,37+,38+,39+,41+,42+,43-,47-,48+,49+,50-,51+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C=C([C@@]([C@@]2([C@@H]1C(CCC2)(C)C)C)(C=O)O)[C@H]3O[C@@H]4[C@@]5(O3)C(=C[C@H]([C@@H]6[C@@]5(CCCC6(C)C)C)OC(=O)C)[C@H](O4)O[C@@H]7[C@H]([C@@H]8[C@](CCCC8(C)C)(C9=C7COC9=O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamosma Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients