alpha-Diceroptene
PubChem CID: 360206
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| Compound Synonyms | NSC622184, alpha-Diceroptene, .alpha.-Diceroptene, NSC-622184 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-2-[3-(2-hydroxy-4-methoxy-5,5-dimethyl-6-oxocyclohexa-1,3-diene-1-carbonyl)-2,4-diphenylcyclobutanecarbonyl]-5-methoxy-6,6-dimethylcyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C36H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYWZFQXCWYAZDN-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.662 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.604 |
| Compound Name | alpha-Diceroptene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 596.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.930209381818185 |
| Inchi | InChI=1S/C36H36O8/c1-35(2)23(43-5)17-21(37)27(33(35)41)31(39)29-25(19-13-9-7-10-14-19)30(26(29)20-15-11-8-12-16-20)32(40)28-22(38)18-24(44-6)36(3,4)34(28)42/h7-18,25-26,29-30,37-38H,1-6H3 |
| Smiles | CC1(C(=CC(=C(C1=O)C(=O)C2C(C(C2C3=CC=CC=C3)C(=O)C4=C(C=C(C(C4=O)(C)C)OC)O)C5=CC=CC=C5)O)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helleborus Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Phonus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Smilax Aspera (Plant) Rel Props:Source_db:cmaup_ingredients