2-Methyl-3-(3,7,11,15-tetramethylhexadecyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-diolate
PubChem CID: 45357188
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| Compound Synonyms | AKOS015961193, AC-13423 |
|---|---|
| Topological Polar Surface Area | 46.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-3-(3,7,11,15-tetramethylhexadecyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-diolate |
| Prediction Hob | 0.0 |
| Xlogp | 13.6 |
| Molecular Formula | C31H58O2-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPOXASDDFLVHCI-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -6.895 |
| Rotatable Bond Count | 15.0 |
| Logd | 7.026 |
| Compound Name | 2-Methyl-3-(3,7,11,15-tetramethylhexadecyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-diolate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.444 |
| Formal Charge | -2.0 |
| Monoisotopic Mass | 462.444 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 462.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.895078600000002 |
| Inchi | InChI=1S/C31H58O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h22-31H,7-21H2,1-6H3/q-2 |
| Smiles | CC1C(C(C2CCCCC2C1[O-])[O-])CCC(C)CCCC(C)CCCC(C)CCCC(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cocos Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients