2-Amino-3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID: 71435236
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| Topological Polar Surface Area | 69.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-amino-3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl)cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 16.9 |
| Molecular Formula | C53H81NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCQAFBRARRTBAO-UHFFFAOYSA-N |
| Fcsp3 | 0.5471698113207547 |
| Logs | -3.886 |
| Rotatable Bond Count | 27.0 |
| Logd | 7.694 |
| Compound Name | 2-Amino-3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl)cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 779.622 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 779.622 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 780.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 8.0 |
| Esol | -13.548756999999998 |
| Inchi | InChI=1S/C53H81NO3/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)51(55)50(54)53(57-12)52(49)56/h21,23,25,27,29,31,33,35,37H,13-20,22,24,26,28,30,32,34,36,38,54H2,1-12H3 |
| Smiles | CC1=C(C(=O)C(=C(C1=O)N)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Confusa (Plant) Rel Props:Source_db:cmaup_ingredients