4-[[[(3′R,4′S,5′R)-6′′-Chloro-4′-(3-chloro-2-fluorophenyl)-1′-ethyl-1′′,2′′-d...
C34H38Cl2FN3O4
1818393-16-6 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  44 50 0 0 1
M  V30 BEGIN ATOM
M  V30 1 O 5.2891 2.2442 0.0 0
M  V30 2 C 11.3466 8.0154 0.0 0
M  V30 3 C 10.8707 9.4801 0.0 0
M  V30 4 C 12.0431 4.7383 0.0 0
M  V30 5 N 13.2890 5.6435 0.0 0
M  V30 6 O 12.2041 3.2068 0.0 0
M  V30 7 F 6.4888 3.3418 0.0 0
M  V30 8 Cl 6.1669 0.2787 0.0 0
M  V30 9 Cl 0.0000 8.3253 0.0 0
M  V30 10 C 18.9165 3.1379 0.0 0
M  V30 11 O 19.0774 1.6064 0.0 0
M  V30 12 O 20.1623 4.0431 0.0 0
M  V30 13 C 6.6517 5.3049 0.0 0 CFG=2
M  V30 14 C 8.7845 7.0320 0.0 0
M  V30 15 C 9.3025 4.5946 0.0 0 CFG=1
M  V30 16 C 4.0011 6.0153 0.0 0
M  V30 17 C 4.5191 3.5779 0.0 0
M  V30 18 N 10.3162 6.8710 0.0 0
M  V30 19 C 7.2445 7.0320 0.0 0
M  V30 20 C 9.5545 8.3656 0.0 0
M  V30 21 C 10.6363 5.3646 0.0 0 CFG=2
M  V30 22 C 2.6673 5.2453 0.0 0
M  V30 23 C 4.0011 7.5553 0.0 0
M  V30 24 N 2.9875 3.7388 0.0 0
M  V30 25 C 6.4745 8.3656 0.0 0
M  V30 26 C 8.7845 9.6993 0.0 0
M  V30 27 C 1.3336 6.0153 0.0 0
M  V30 28 C 2.6673 8.3253 0.0 0
M  V30 29 C 7.2445 9.6993 0.0 0
M  V30 30 C 1.3336 7.5553 0.0 0
M  V30 31 C 9.1416 3.0631 0.0 0
M  V30 32 C 7.7348 2.4367 0.0 0
M  V30 33 C 10.3875 2.1579 0.0 0
M  V30 34 C 7.5737 0.9051 0.0 0
M  V30 35 C 10.2265 0.6263 0.0 0
M  V30 36 C 8.8198 0.0000 0.0 0
M  V30 37 C 14.6959 5.0170 0.0 0
M  V30 38 C 14.8564 3.4846 0.0 0
M  V30 39 C 15.9423 5.9232 0.0 0
M  V30 40 C 15.8166 5.1362 0.0 0
M  V30 41 C 16.2634 2.8582 0.0 0
M  V30 42 C 17.3491 5.2968 0.0 0
M  V30 43 C 16.8484 4.6768 0.0 0
M  V30 44 C 17.5097 3.7644 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 17
M  V30 2 1 2 3
M  V30 3 1 2 18
M  V30 4 1 4 5
M  V30 5 2 4 6
M  V30 6 1 21 4 CFG=1
M  V30 7 1 5 37
M  V30 8 1 7 32
M  V30 9 1 8 34
M  V30 10 1 9 30
M  V30 11 1 10 11
M  V30 12 2 10 12
M  V30 13 1 10 44
M  V30 14 1 13 14
M  V30 15 1 13 15
M  V30 16 1 13 16 CFG=1
M  V30 17 1 13 17
M  V30 18 1 14 18
M  V30 19 1 14 19
M  V30 20 1 14 20
M  V30 21 1 15 21
M  V30 22 1 15 31 CFG=3
M  V30 23 1 16 22
M  V30 24 2 16 23
M  V30 25 1 17 24
M  V30 26 1 18 21
M  V30 27 1 19 25
M  V30 28 1 20 26
M  V30 29 1 22 24
M  V30 30 2 22 27
M  V30 31 1 23 28
M  V30 32 1 25 29
M  V30 33 1 26 29
M  V30 34 1 27 30
M  V30 35 2 28 30
M  V30 36 2 31 32
M  V30 37 1 31 33
M  V30 38 1 32 34
M  V30 39 2 33 35
M  V30 40 2 34 36
M  V30 41 1 35 36
M  V30 42 1 37 38
M  V30 43 1 37 39
M  V30 44 1 37 40
M  V30 45 1 38 41
M  V30 46 1 39 42
M  V30 47 1 40 43
M  V30 48 1 41 44
M  V30 49 1 42 44
M  V30 50 1 43 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 13 15 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
1818393-16-6

> <cas.index.name>
Bicyclo[2.2.2]octane-1-carboxylic acid, 4-[[[(3′R,4′S,5′R)-6′′-chloro-4′-(3-chloro-2-fluorophenyl)-1′-ethyl-1′′,2′′-dihydro-2′′-oxodispiro[cyclohexane-1,2′-pyrrolidine-3′,3′′-[3H]indol]-5′-yl]carbonyl]amino]-

> <molecular.formula>
C34H38Cl2FN3O4

> <molecular.weight>
642.59

> <boiling.point.predicted>
805.8±65.0 °C    Press: 760 Torr

> <density.predicted>
1.42±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
4.76±0.10    Most Acidic Temp: 25 °C

$$$$
