(1R,3R,5R,6S,7R,8Z)-7-hydroxy-8-[hydroxy(phenyl)methylidene]-6-methyl-1,3,5-tris(3-methylbut-2-enyl)tricyclo[4.3.1.03,7]decane-2,9-dione
PubChem CID: 163188375
Connections displayed (default: 10).
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3R,5R,6S,7R,8Z)-7-hydroxy-8-[hydroxy(phenyl)methylidene]-6-methyl-1,3,5-tris(3-methylbut-2-enyl)tricyclo[4.3.1.03,7]decane-2,9-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Molecular Formula | C33H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SEJBFXIKYPRBLV-BIXGDQOPSA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -4.775 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.193 |
| Compound Name | (1R,3R,5R,6S,7R,8Z)-7-hydroxy-8-[hydroxy(phenyl)methylidene]-6-methyl-1,3,5-tris(3-methylbut-2-enyl)tricyclo[4.3.1.03,7]decane-2,9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.346009000000001 |
| Inchi | InChI=1S/C33H42O4/c1-21(2)13-14-25-19-32(18-16-23(5)6)29(36)31(17-15-22(3)4)20-30(25,7)33(32,37)26(28(31)35)27(34)24-11-9-8-10-12-24/h8-13,15-16,25,34,37H,14,17-20H2,1-7H3/b27-26+/t25-,30+,31+,32+,33-/m1/s1 |
| Smiles | CC(=CC[C@@H]1C[C@]2(C(=O)[C@]3(C[C@@]1([C@@]2(/C(=C(\C4=CC=CC=C4)/O)/C3=O)O)C)CC=C(C)C)CC=C(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Cornuta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persicaria Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tithonia Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients