Citrusin II
PubChem CID: 85632472
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| Compound Synonyms | Citrusin II |
|---|---|
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | QRRCCRJORDBZGC-UHFFFAOYSA-N |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 52.0 |
| Compound Name | Citrusin II |
| Description | Isolated from Citrus sinensis (orange). Citrusin II is found in sweet orange and citrus. |
| Exact Mass | 712.333 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 712.333 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 712.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 21-benzyl-18-(1H-indol-3-ylmethyl)-3-methyl-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C37H44N8O7/c1-22-37(52)45-16-8-14-30(45)36(51)43-27(17-23-9-3-2-4-10-23)34(49)42-28(18-24-19-38-26-12-6-5-11-25(24)26)33(48)40-20-31(46)39-21-32(47)44-15-7-13-29(44)35(50)41-22/h2-6,9-12,19,22,27-30,38H,7-8,13-18,20-21H2,1H3,(H,39,46)(H,40,48)(H,41,50)(H,42,49)(H,43,51) |
| Smiles | CC1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)N3CCCC3C(=O)N1)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6 |
| Xlogp | 1.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C37H44N8O7 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all