tocopherol trimer IVa
PubChem CID: 44426587
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| Compound Synonyms | tocopherol trimer IVa, CHEMBL389496 |
|---|---|
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 93.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1'R,7'R,8R,14'S,16'R)-5,6,7',8,10',11',16',21',22'-nonamethyl-7',8,16'-tris(4,8,12-trimethyltridecyl)spiro[1,2,9,10-tetrahydropyrano[3,2-f]chromene-3,19'-8,13,15-trioxapentacyclo[12.4.4.01,14.03,12.04,9]docosa-3(12),4(9),10,21-tetraene]-20'-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 29.7 |
| Is Pains | False |
| Molecular Formula | C87H144O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DMRGZXCDSJTYSL-VKHGQIFJSA-N |
| Fcsp3 | 0.8275862068965517 |
| Rotatable Bond Count | 36.0 |
| Compound Name | tocopherol trimer IVa |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1285.1 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 1285.1 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 1286.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -24.244322470967727 |
| Inchi | InChI=1S/C87H144O6/c1-58(2)31-22-34-61(7)37-25-40-64(10)43-28-49-82(19)52-46-73-74-48-54-86(91-79(74)69(15)67(13)77(73)89-82)81(88)71(17)72(18)87-85(86,56-55-84(21,93-87)51-30-45-66(12)42-27-39-63(9)36-24-33-60(5)6)57-76-75-47-53-83(20,90-78(75)68(14)70(16)80(76)92-87)50-29-44-65(11)41-26-38-62(8)35-23-32-59(3)4/h58-66H,22-57H2,1-21H3/t61?,62?,63?,64?,65?,66?,82-,83-,84-,85-,86?,87-/m1/s1 |
| Smiles | CC1=C(C2=C(CCC3(O2)C(=O)C(=C([C@]45[C@]3(CC[C@@](O4)(C)CCCC(C)CCCC(C)CCCC(C)C)CC6=C(O5)C(=C(C7=C6CC[C@@](O7)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C)C)C8=C1O[C@](CC8)(C)CCCC(C)CCCC(C)CCCC(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euryale Ferox (Plant) Rel Props:Source_db:cmaup_ingredients