(6S)-2-butanoyl-4-[[3-[[(3S)-5-butanoyl-2,6-dihydroxy-3-methyl-3-(3-methylbut-2-enyl)-4-oxocyclohexa-1,5-dien-1-yl]methyl]-5-hexanoyl-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
PubChem CID: 127033501
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3781787 |
|---|---|
| Topological Polar Surface Area | 227.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6S)-2-butanoyl-4-[[3-[[(3S)-5-butanoyl-2,6-dihydroxy-3-methyl-3-(3-methylbut-2-enyl)-4-oxocyclohexa-1,5-dien-1-yl]methyl]-5-hexanoyl-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.9 |
| Molecular Formula | C46H60O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FTBCCEBLIJXVIS-ZYBCLOSLSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.98 |
| Rotatable Bond Count | 19.0 |
| Logd | 1.794 |
| Compound Name | (6S)-2-butanoyl-4-[[3-[[(3S)-5-butanoyl-2,6-dihydroxy-3-methyl-3-(3-methylbut-2-enyl)-4-oxocyclohexa-1,5-dien-1-yl]methyl]-5-hexanoyl-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 804.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 804.408 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 805.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.839990524137932 |
| Inchi | InChI=1S/C46H60O12/c1-10-13-14-17-32(49)33-37(51)26(22-28-39(53)34(30(47)15-11-2)43(57)45(8,41(28)55)20-18-24(4)5)36(50)27(38(33)52)23-29-40(54)35(31(48)16-12-3)44(58)46(9,42(29)56)21-19-25(6)7/h18-19,50-56H,10-17,20-23H2,1-9H3/t45-,46-/m0/s1 |
| Smiles | CCCCCC(=O)C1=C(C(=C(C(=C1O)CC2=C([C@](C(=O)C(=C2O)C(=O)CCC)(C)CC=C(C)C)O)O)CC3=C([C@](C(=O)C(=C3O)C(=O)CCC)(C)CC=C(C)C)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