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e-Amanitin (9CI) (21705-02-2)

Identification
Name:e-Amanitin (9CI)
Synonyms:a-Amanitin, 1-L-asparticacid-3-[(S)-4-hydroxy-L-isoleucine]-;9,18-(Iminoethaniminoethaniminoethaniminomethano)pyrrolo[1',2':8,9][1,5,8,11,14]thiatetraazacyclooctadecino[18,17-b]indole,cyclic peptide deriv.; Cyclo[L-a-aspartyl-4-hydroxy-L-prolyl-(S)-4-hydroxy-L-isoleucyl-6-hydroxy-2-mercapto-L-tryptophylglycyl-L-isoleucylglycyl-L-cysteinyl],cyclic (4®8)-sulfide, (R)-S-oxide
CAS:21705-02-2
Molecular Formula: C39H53 N9 O14 S
Molecular Weight: 904.07
InChI: InChI=1S/C39H53N9O14S/c1-5-16(2)31-36(59)41-12-28(52)42-26-15-63(62)38-22(21-7-6-19(50)8-23(21)45-38)10-24(33(56)40-13-29(53)46-31)43-37(60)32(17(3)18(4)49)47-35(58)27-9-20(51)14-48(27)39(61)25(11-30(54)55)44-34(26)57/h6-8,16-18,20,24-27,31-32,45,49-51H,5,9-15H2,1-4H3,(H,40,56)(H,41,59)(H,42,52)(H,43,60)(H,44,57)(H,46,53)(H,47,58)(H,54,55)
Molecular Structure: (C39H53N9O14S) a-Amanitin, 1-L-asparticacid-3-[(S)-4-hydroxy-L-isoleucine]-;9,18-(Iminoethaniminoethaniminoethanimi...
Properties
Flash Point: 887.7°C
Boiling Point: 1544.2°Cat760mmHg
Density:1.55g/cm3
Specification:

Descriptors computed from structure, you can know some information about epsilon-Amanitin (CAS NO.21705-02-2) :
Canonical SMILES: CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)O)O)C(C)C(C)O)C5=C(N3)C=C(C=C5)O
InChI: InChI=1S/C39H53N9O14S/c1-5-16(2)31-36(59)41-12-28(52)42-26-15-63(62)38-22(21-7-6-19(50)8-23(21)45-38)10-24(33(56)40-13-29(53)46-31)43-37(60)32(17(3)18(4)49)47-35(58)27-9-20(51)14-48(27)39(61)25(11-30(54)55)44-34(26)57/h6-8,16-18,20,24-27,31-32,45,49-51H,5,9-15H2,1-4H3,(H,40,56)(H,41,59)(H,42,52)(H,43,60)(H,44,57)(H,46,53)(H,47,58)(H,54,55)
InChIKey: OFILNAORONITPV-UHFFFAOYSA-N

Flash Point: 887.7°C
Safety Data
 

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