1.3 CAS No.

50-56-6

1.4 CID

439302

1.5 EINECS(EC#)

200-048-4

1.6 Molecular Formula

C43H66N12O12S2 (isomer)

1.7 Inchi

InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1

1.8 InChIkey

XNOPRXBHLZRZKH-DSZYJQQASA-N

1.9 Canonical Smiles

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

1.10 Isomers Smiles

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

2.1 Density

1.27

2.1 Melting point

192-194 °C

2.1 Boiling point

1533.3 °C at760mmHg

2.1 Refractive index

1.6700 (estimate)

2.1 Flash Point

881.1 °C

2.1 Precise Quality

1006.44000

2.1 PSA

450.13000

2.1 logP

1.55630

2.1 Appearance

lyophilized powder

2.2 Storage

Store at -20°C.

2.3 Chemical Properties

White Solid

2.4 Color/Form

White powder

2.5 Decomposition

When heated to decomposition it emits toxic fumes of /sulfur oxide/ and /nitric oxide/.

2.6 pKa

pKa ～6.1(free amino group on Cys) (Occasionally);～10(free phenol on Tyr) (Occasionally)

2.7 Water Solubility

Soluble in water, butanol
In water, 1.2X10+4 mg/L at 25 deg C (est)

2.8 Spectral Properties

SPECIFIC OPTICAL ROTATION: -26.2 DEG @ 22 DEG C/D (0.53 G/100 ML WATER)

2.9 StorageTemp

2-8°C