Aristophyllide C
PubChem CID: 10839881
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| Compound Synonyms | Aristophyllide C, ((2S)-1-((5R,6R)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl)propan-2-yl) 6-nitronaphtho(2,1-g)(1,3)benzodioxole-5-carboxylate, [(2S)-1-[(5R,6R)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate, CHEMBL454825, 221148-62-5 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2S)-1-[(5R,6R)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 7.2 |
| Molecular Formula | C31H29NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IIBMSRRBRIHDMP-GOVLGDJKSA-N |
| Fcsp3 | 0.2903225806451613 |
| Logs | -7.926 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.249 |
| Compound Name | Aristophyllide C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 527.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 527.194 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 527.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.293393625641027 |
| Inchi | InChI=1S/C31H29NO7/c1-5-31(4)12-8-10-21(28(31)18(2)16-33)13-19(3)39-30(34)23-15-25-29(38-17-37-25)27-22-11-7-6-9-20(22)14-24(26(23)27)32(35)36/h5-7,9-11,14-16,19,28H,1-2,8,12-13,17H2,3-4H3/t19-,28+,31-/m0/s1 |
| Smiles | C[C@@H](CC1=CCC[C@]([C@@H]1C(=C)C=O)(C)C=C)OC(=O)C2=CC3=C(C4=C2C(=CC5=CC=CC=C54)[N+](=O)[O-])OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients