2,5-dihydroxy-3-[(Z)-16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID: 10482057
Connections displayed (default: 10).
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| Topological Polar Surface Area | 138.0 |
|---|---|
| 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 | 0.0 |
| Iupac Name | 2,5-dihydroxy-3-[(Z)-16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C30H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KRSLVFPYJNSDEQ-ARJAWSKDSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.216 |
| Rotatable Bond Count | 17.0 |
| Logd | 3.071 |
| Compound Name | 2,5-dihydroxy-3-[(Z)-16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 528.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.481281200000002 |
| Inchi | InChI=1S/C30H40O8/c1-20-25(32)29(36)22(30(37)26(20)33)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21-27(34)23(31)19-24(38-2)28(21)35/h3-4,19,32,34,37H,5-18H2,1-2H3/b4-3- |
| Smiles | CC1=C(C(=O)C(=C(C1=O)O)CCCCCCC/C=C\CCCCCCCC2=C(C(=O)C=C(C2=O)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients