(6S)-2-hexanoyl-4-[[3-hexanoyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
PubChem CID: 127033500
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| Compound Synonyms | CHEMBL3780258 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6S)-2-hexanoyl-4-[[3-hexanoyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.3 |
| Molecular Formula | C37H52O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KCWNPWKRHVXMLG-QNGWXLTQSA-N |
| Fcsp3 | 0.5405405405405406 |
| Logs | -3.197 |
| Rotatable Bond Count | 17.0 |
| Logd | 2.885 |
| Compound Name | (6S)-2-hexanoyl-4-[[3-hexanoyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.366 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 624.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.833019666666669 |
| Inchi | InChI=1S/C37H52O8/c1-9-11-13-15-27(38)29-32(41)25(31(40)24(34(29)45-8)18-17-22(3)4)21-26-33(42)30(28(39)16-14-12-10-2)36(44)37(7,35(26)43)20-19-23(5)6/h17,19,40-43H,9-16,18,20-21H2,1-8H3/t37-/m0/s1 |
| Smiles | CCCCCC(=O)C1=C(C(=C([C@](C1=O)(C)CC=C(C)C)O)CC2=C(C(=C(C(=C2O)CC=C(C)C)OC)C(=O)CCCCC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elaphoglossum Lindbergii (Plant) Rel Props:Source_db:cmaup_ingredients