ferotocotrimer C
PubChem CID: 16755901
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| Compound Synonyms | ferotocotrimer C, CHEMBL228693 |
|---|---|
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 92.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,7R,7'R,14R,16R)-4',5',7,7',10,11,16,21,22-nonamethyl-7,7',16-tris(4,8,12-trimethyltridecyl)spiro[8,13,15-trioxapentacyclo[12.4.4.01,14.03,12.04,9]docosa-3(12),4(9),10,21-tetraene-19,2'-8,9-dihydro-1H-furo[3,2-f]chromene]-20-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 29.3 |
| Is Pains | False |
| Molecular Formula | C86H142O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XGVMASJYFHMXGH-KMGDASETSA-N |
| Fcsp3 | 0.8255813953488372 |
| Rotatable Bond Count | 36.0 |
| Compound Name | ferotocotrimer C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1271.08 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 1271.08 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 1272.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -23.931592939130425 |
| Inchi | InChI=1S/C86H142O6/c1-57(2)31-22-34-60(7)37-25-40-63(10)43-28-48-81(19)51-46-72-74-55-84-54-53-83(21,50-30-45-65(12)42-27-39-62(9)36-24-33-59(5)6)92-86(84,91-79(74)69(16)67(14)76(72)88-81)71(18)70(17)80(87)85(84)56-75-73-47-52-82(20,89-77(73)66(13)68(15)78(75)90-85)49-29-44-64(11)41-26-38-61(8)35-23-32-58(3)4/h57-65H,22-56H2,1-21H3/t60?,61?,62?,63?,64?,65?,81-,82-,83-,84+,85?,86+/m1/s1 |
| Smiles | CC1=C(C2=C(C[C@]34CC[C@@](O[C@@]3(O2)C(=C(C(=O)C45CC6=C(O5)C(=C(C7=C6CC[C@@](O7)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C)C)(C)CCCC(C)CCCC(C)CCCC(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