| Pubchem ID | 135291228 |
|---|---|
| CAS | 84961-50-2 |
| IUPAC name | (3S,9S,12R,15S,18S,21S,24S,30S,33S)-24-butan-2-yl-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,18,19,25,28-decamethyl-6,9-bis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16 ,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)C)C)C(C)C)C(C)CC)C)C |
| InCheykey | InChI=1S/C59H105N11O12/c1-24-27-28-37(13)49(72)48-53(76)62-41(26-3)55(78)64(17)31-44(71)68(21)47(36(12)25-2)52(75)63-45(34(8)9)58(81)65(18)40(16)51(74)60-38(14)50(73)61-39(15)54(77)66(19)42(29-32(4)5) 56(79)67(20)43(30-33(6)7)57(80)69(22)46(35(10)11)59(82)70(48)23/h24,27,32-43,45-49,72H,25-26,28-31H2,1-23H3,(H,60,74)(H,61,73)(H,62,76)(H,63,75)/b27-24+/t36?,37-,38+,39-,40+,41+,42+,43?,45+,46+,47+,48 +,49-/m1/s1 |
| Natural | nan |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 1160.55 | 5 | 12 | 13 | 279.0 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Very Low Absorption | Too Soluble | Binder | Undefined | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Non-Irritant | Irritant | Degradable |