| Pubchem ID | 73995022 |
|---|---|
| CAS | 9000-71-9 |
| IUPAC name | 6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxy-3-phosphonooxypropylidene]amino]-4-ca rboxy-1-hydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1,3-dihydr oxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,5-dihydroxy-5-iminopentylide ne]amino]-3-carboxy-1-hydroxypropylidene]amino]hexanoic acid |
| Synonyms | - |
| Categories | Emulsifier |
| SMILES | CC(C)CC(C(=NC(CCC(=N)O)C(=NC(CC(=O)O)C(=NC(CCCCN)C(=O)O)O)O)O)N=C(C(CCC(=O)O)N=C(C(CC(=O)O)N=C(C(CCC(=O)O)N=C(C(C(C)O)N=C(C(CCC(=N)O)N=C(C(CCC(=N)O)N=C(C(CCC(=N)O)N=C(C(CCC(=O)O)N=C(C(CCC(=O)O)N=C(C(C OP(=O)(O)O)N=C(C(CCC(=N)O)N=C(C(CC1=CC=CC=C1)N)O)O)O)O)O)O)O)O)O)O)O)O |
| InCheykey | InChI=1S/C81H125N22O39P/c1-36(2)31-50(76(132)94-43(15-24-57(87)108)71(127)101-52(34-64(120)121)78(134)98-49(81(137)138)11-7-8-30-82)99-72(128)47(19-28-61(114)115)95-77(133)51(33-63(118)119)100-73(129) 48(20-29-62(116)117)97-80(136)65(37(3)104)103-75(131)44(16-25-58(88)109)92-68(124)42(14-23-56(86)107)90-67(123)41(13-22-55(85)106)91-69(125)45(17-26-59(110)111)93-70(126)46(18-27-60(112)113)96-79(135) 53(35-142-143(139,140)141)102-74(130)40(12-21-54(84)105)89-66(122)39(83)32-38-9-5-4-6-10-38/h4-6,9-10,36-37,39-53,65,104H,7-8,11-35,82-83H2,1-3H3,(H2,84,105)(H2,85,106)(H2,86,107)(H2,87,108)(H2,88,109 )(H,89,122)(H,90,123)(H,91,125)(H,92,124)(H,93,126)(H,94,132)(H,95,133)(H,96,135)(H,97,136)(H,98,134)(H,99,128)(H,100,129)(H,101,127)(H,102,130)(H,103,131)(H,110,111)(H,112,113)(H,114,115)(H,116,117)( H,118,119)(H,120,121)(H,137,138)(H2,139,140,141) |
| Natural | YES |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 2061.98 | 37 | 61 | 74 | 1110.0 |
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 | Extremely Low Solubility | Weaker / Non binder | Undefined | Non - Inhibitor | Non 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 |