(6S)-4-[[3-butanoyl-5-[[(3S)-5-hexanoyl-2,6-dihydroxy-3-methyl-3-(3-methylbut-2-enyl)-4-oxocyclohexa-1,5-dien-1-yl]methyl]-2,4,6-trihydroxyphenyl]methyl]-2-hexanoyl-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
PubChem CID: 127033806
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3781422 |
|---|---|
| Topological Polar Surface Area | 227.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6S)-4-[[3-butanoyl-5-[[(3S)-5-hexanoyl-2,6-dihydroxy-3-methyl-3-(3-methylbut-2-enyl)-4-oxocyclohexa-1,5-dien-1-yl]methyl]-2,4,6-trihydroxyphenyl]methyl]-2-hexanoyl-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.0 |
| Molecular Formula | C48H64O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMNLZWIWTNCKHG-CRKOEVGVSA-N |
| Fcsp3 | 0.5208333333333334 |
| Logs | -2.072 |
| Rotatable Bond Count | 21.0 |
| Logd | 2.069 |
| Compound Name | (6S)-4-[[3-butanoyl-5-[[(3S)-5-hexanoyl-2,6-dihydroxy-3-methyl-3-(3-methylbut-2-enyl)-4-oxocyclohexa-1,5-dien-1-yl]methyl]-2,4,6-trihydroxyphenyl]methyl]-2-hexanoyl-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 832.44 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 832.44 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 833.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.559773600000002 |
| Inchi | InChI=1S/C48H64O12/c1-10-13-15-18-33(50)36-41(55)30(43(57)47(8,45(36)59)22-20-26(4)5)24-28-38(52)29(40(54)35(39(28)53)32(49)17-12-3)25-31-42(56)37(34(51)19-16-14-11-2)46(60)48(9,44(31)58)23-21-27(6)7/h20-21,52-58H,10-19,22-25H2,1-9H3/t47-,48-/m0/s1 |
| Smiles | CCCCCC(=O)C1=C(C(=C([C@](C1=O)(C)CC=C(C)C)O)CC2=C(C(=C(C(=C2O)C(=O)CCC)O)CC3=C([C@](C(=O)C(=C3O)C(=O)CCCCC)(C)CC=C(C)C)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elaphoglossum Lindbergii (Plant) Rel Props:Source_db:cmaup_ingredients