cinnamacrin-C
PubChem CID: 16109831
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| Compound Synonyms | cinnamacrin-C, CHEMBL437333 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(4R,5R,5aS,9aS)-4-[(4R,5R,5aS,9aS)-5-acetyloxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-4-yl]-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-5-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Is Pains | False |
| Molecular Formula | C34H46O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GOWXVGUUSAVPQS-OCWPFBGWSA-N |
| Fcsp3 | 0.7647058823529411 |
| Rotatable Bond Count | 5.0 |
| Compound Name | cinnamacrin-C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.319 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 582.319 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 582.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.770650800000002 |
| Inchi | InChI=1S/C34H46O8/c1-17(35)41-25-21(19-15-39-29(37)23(19)33(7)13-9-11-31(3,4)27(25)33)22-20-16-40-30(38)24(20)34(8)14-10-12-32(5,6)28(34)26(22)42-18(2)36/h21-22,25-28H,9-16H2,1-8H3/t21-,22-,25+,26+,27-,28-,33+,34+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H](C2=C(C(=O)OC2)[C@@]3([C@@H]1C(CCC3)(C)C)C)[C@H]4[C@H]([C@@H]5[C@](CCCC5(C)C)(C6=C4COC6=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