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272105-42-7

Name Disitertide
CAS 272105-42-7
Molecular Formula C68H109N17O22S2
Molecular Weight 1580.84
MOL File 272105-42-7.mol
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Chemical Properties

Boiling point  1968.7±65.0 °C(Predicted)
density  1.327
storage temp.  Store at -20°C
solubility  DMSO : ≥ 200 mg/mL (126.52 mM);Water : < 0.1 mg/mL (insoluble)
pka 3.15±0.10(Predicted)
InChI InChI=1/C68H109N17O22S2/c1-12-32(5)53(85-67(105)54(33(6)13-2)84-64(102)48(30-87)82-56(94)35(8)74-61(99)45(27-51(91)92)79-62(100)43(24-31(3)4)78-63(101)47(29-86)83-65(103)52(71)36(9)88)66(104)80-44(25-37-28-72-39-17-15-14-16-38(37)39)60(98)73-34(7)55(93)75-41(20-22-108-10)58(96)77-42(21-23-109-11)59(97)76-40(18-19-49(69)89)57(95)81-46(68(106)107)26-50(70)90/h14-17,28,31-36,40-48,52-54,72,86-88H,12-13,18-27,29-30,71H2,1-11H3,(H2,69,89)(H2,70,90)(H,73,98)(H,74,99)(H,75,93)(H,76,97)(H,77,96)(H,78,101)(H,79,100)(H,80,104)(H,81,95)(H,82,94)(H,83,103)(H,84,102)(H,85,105)(H,91,92)(H,106,107)/t32-,33-,34-,35-,36+,40-,41-,42-,43-,44-,45-,46-,47-,48-,52-,53-,54-/s3
InChIKey IUYPEUHIWDMJLM-INGCBPSVNA-N
SMILES C(C1=CNC2=CC=CC=C12)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](C(=O)O)CC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@H](O)C |&1:10,14,19,27,35,44,55,56,63,64,71,77,82,90,98,104,106,r|

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