5-hydroxy-4-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
PubChem CID: 172037212
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| Topological Polar Surface Area | 94.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 5-hydroxy-4-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C33H42O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PDTKDGJZQOMOAJ-BRUQSJHLSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.841 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.321 |
| Compound Name | 5-hydroxy-4-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 518.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.1681449052631585 |
| Inchi | InChI=1S/C33H42O5/c1-20(2)13-17-33(18-14-21(3)4)30(36)26(25-19-24(22(5)6)15-16-32(25,7)38)29(35)27(31(33)37)28(34)23-11-9-8-10-12-23/h8-14,24-25,34-35,38H,5,15-19H2,1-4,6-7H3/t24-,25+,32+/m0/s1 |
| Smiles | CC(=CCC1(C(=O)C(=C(C(=C(C2=CC=CC=C2)O)C1=O)O)[C@H]3C[C@H](CC[C@@]3(C)O)C(=C)C)CC=C(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Patulum (Plant) Rel Props:Source_db:cmaup_ingredients