(2R,4R,5R,6S,8S)-2-hydroxy-5-methyl-2,6,8-tris(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-4-(2-methylpropanoyl)cyclooctane-1,3-dione
PubChem CID: 12137354
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3581586 |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 976.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,4R,5R,6S,8S)-2-hydroxy-5-methyl-2,6,8-tris(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-4-(2-methylpropanoyl)cyclooctane-1,3-dione |
| Prediction Hob | 0.0 |
| Xlogp | 9.6 |
| Molecular Formula | C34H54O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NOYQMPQYCHYXQU-IWCUYGLTSA-N |
| Fcsp3 | 0.6764705882352942 |
| Logs | -4.98 |
| Rotatable Bond Count | 11.0 |
| Logd | 6.349 |
| Compound Name | (2R,4R,5R,6S,8S)-2-hydroxy-5-methyl-2,6,8-tris(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-4-(2-methylpropanoyl)cyclooctane-1,3-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.402 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 526.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.415572400000002 |
| Inchi | InChI=1S/C34H54O4/c1-22(2)13-12-19-33(11)28(17-15-24(5)6)21-27(16-14-23(3)4)31(36)34(38,20-18-25(7)8)32(37)29(33)30(35)26(9)10/h13-15,18,26-29,38H,12,16-17,19-21H2,1-11H3/t27-,28-,29+,33+,34+/m0/s1 |
| Smiles | CC(C)C(=O)[C@@H]1C(=O)[C@](C(=O)[C@H](C[C@@H]([C@@]1(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)(CC=C(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Henryi (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hypericum Uralum (Plant) Rel Props:Source_db:npass_chem_all