Exherin
C22H34N8O6S2
229971-81-7 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  38 39 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 11.4560 7.2354 0.0 0
M  V30 2 O 11.3281 9.9766 0.0 0
M  V30 3 O 10.7347 4.8712 0.0 0
M  V30 4 N 9.0724 2.6674 0.0 0
M  V30 5 C 8.3024 1.3336 0.0 0
M  V30 6 C 9.0724 0.0000 0.0 0
M  V30 7 O 6.7624 1.3336 0.0 0
M  V30 8 C 6.6723 8.6978 0.0 0
M  V30 9 O 7.0349 12.7378 0.0 0
M  V30 10 C 2.4295 11.8113 0.0 0
M  V30 11 C 2.7740 13.3124 0.0 0
M  V30 12 C 0.9573 11.3592 0.0 0
M  V30 13 O 1.3700 9.4671 0.0 0
M  V30 14 C 1.0421 7.0509 0.0 0
M  V30 15 N 0.5813 8.5203 0.0 0
M  V30 16 O 0.0000 5.9171 0.0 0
M  V30 17 C 10.0280 7.8121 0.0 0 CFG=1
M  V30 18 N 8.8582 6.7395 0.0 0
M  V30 19 C 9.9359 9.3181 0.0 0
M  V30 20 C 9.2292 5.1953 0.0 0
M  V30 21 N 8.8307 10.3442 0.0 0
M  V30 22 C 8.3024 4.0011 0.0 0 CFG=1
M  V30 23 C 7.2586 10.1218 0.0 0 CFG=1
M  V30 24 C 6.8048 3.7956 0.0 0
M  V30 25 C 6.3006 11.3840 0.0 0
M  V30 26 S 5.6530 4.8889 0.0 0
M  V30 27 N 4.8194 11.4915 0.0 0
M  V30 28 S 4.1392 4.4121 0.0 0
M  V30 29 C 3.5571 10.7626 0.0 0 CFG=1
M  V30 30 C 2.8810 5.2449 0.0 0
M  V30 31 C 2.9095 9.4262 0.0 0
M  V30 32 C 2.5452 6.7152 0.0 0 CFG=1
M  V30 33 N 3.5237 7.9653 0.0 0
M  V30 34 C 12.6694 8.1837 0.0 0
M  V30 35 C 14.1498 7.7596 0.0 0
M  V30 36 N 12.6154 9.7228 0.0 0
M  V30 37 N 15.0107 9.0364 0.0 0
M  V30 38 C 14.0623 10.2498 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 17 1 CFG=3
M  V30 2 1 1 34
M  V30 3 2 2 19
M  V30 4 2 3 20
M  V30 5 1 4 5
M  V30 6 1 22 4 CFG=1
M  V30 7 1 5 6
M  V30 8 2 5 7
M  V30 9 1 23 8 CFG=1
M  V30 10 2 9 25
M  V30 11 1 10 11
M  V30 12 1 10 12
M  V30 13 1 29 10 CFG=3
M  V30 14 2 13 31
M  V30 15 1 14 15
M  V30 16 2 14 16
M  V30 17 1 32 14 CFG=1
M  V30 18 1 17 18
M  V30 19 1 17 19
M  V30 20 1 18 20
M  V30 21 1 19 21
M  V30 22 1 20 22
M  V30 23 1 21 23
M  V30 24 1 22 24
M  V30 25 1 23 25
M  V30 26 1 24 26
M  V30 27 1 25 27
M  V30 28 1 26 28
M  V30 29 1 27 29
M  V30 30 1 28 30
M  V30 31 1 29 31
M  V30 32 1 30 32
M  V30 33 1 31 33
M  V30 34 1 32 33
M  V30 35 2 34 35
M  V30 36 1 34 36
M  V30 37 1 35 37
M  V30 38 1 36 38
M  V30 39 2 37 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 17 22 23 29 32)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
229971-81-7

> <cas.index.name>
L-Cysteinamide, N-acetyl-L-cysteinyl-L-histidyl-L-alanyl-L-valyl-, cyclic (1→5)-disulfide

> <molecular.formula>
C22H34N8O6S2

> <molecular.weight>
570.69

> <boiling.point.predicted>
1183.4±65.0 °C    Press: 760 Torr

> <density.predicted>
1.40±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
13.13±0.70    Most Acidic Temp: 25 °C

$$$$
