rel-Ethyl (3R,3aS)-1-([1,1′-biphenyl]-4-ylmethyl)-1,2,3,4,5,6-hexahydro-3-[2-...
C27H30N2O4
1644060-37-6 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 5.8927 3.9871 0.0 0
M  V30 2 O 6.6858 2.6670 0.0 0
M  V30 3 O 4.3528 3.9603 0.0 0
M  V30 4 C 5.9392 1.3201 0.0 0
M  V30 5 C 6.7323 0.0000 0.0 0
M  V30 6 C 3.8987 5.4777 0.0 0
M  V30 7 C 2.6528 6.3829 0.0 0
M  V30 8 N 1.2459 5.7564 0.0 0
M  V30 9 O 2.8137 7.9144 0.0 0
M  V30 10 C 0.0000 6.6616 0.0 0
M  V30 11 C 7.9273 9.1050 0.0 0
M  V30 12 O 4.5952 8.7548 0.0 0
M  V30 13 C 6.6393 5.3340 0.0 0 CFG=2
M  V30 14 C 7.7837 6.3645 0.0 0
M  V30 15 C 5.3055 6.1040 0.0 0 CFG=2
M  V30 16 C 6.9594 3.8277 0.0 0
M  V30 17 N 7.1573 7.7713 0.0 0
M  V30 18 C 9.2484 5.8885 0.0 0
M  V30 19 C 5.6258 7.6104 0.0 0
M  V30 20 C 8.4240 3.3518 0.0 0
M  V30 21 C 9.5685 4.3822 0.0 0
M  V30 22 C 9.4674 9.1050 0.0 0
M  V30 23 C 10.2374 10.4388 0.0 0
M  V30 24 C 10.2374 7.7713 0.0 0
M  V30 25 C 11.7774 10.4386 0.0 0
M  V30 26 C 11.7774 7.7713 0.0 0
M  V30 27 C 12.5474 9.1050 0.0 0
M  V30 28 C 14.0874 9.1050 0.0 0
M  V30 29 C 14.8574 10.4386 0.0 0
M  V30 30 C 14.8574 7.7713 0.0 0
M  V30 31 C 16.3974 10.4386 0.0 0
M  V30 32 C 16.3974 7.7713 0.0 0
M  V30 33 C 17.1674 9.1050 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 1 13 1 CFG=3
M  V30 4 1 2 4
M  V30 5 1 4 5
M  V30 6 1 6 7
M  V30 7 1 15 6 CFG=3
M  V30 8 1 7 8
M  V30 9 2 7 9
M  V30 10 1 8 10
M  V30 11 1 11 17
M  V30 12 1 11 22
M  V30 13 2 12 19
M  V30 14 1 13 14
M  V30 15 1 13 15
M  V30 16 1 13 16
M  V30 17 1 14 17
M  V30 18 2 14 18
M  V30 19 1 15 19
M  V30 20 1 16 20
M  V30 21 1 17 19
M  V30 22 1 18 21
M  V30 23 1 20 21
M  V30 24 2 22 23
M  V30 25 1 22 24
M  V30 26 1 23 25
M  V30 27 2 24 26
M  V30 28 2 25 27
M  V30 29 1 26 27
M  V30 30 1 27 28
M  V30 31 2 28 29
M  V30 32 1 28 30
M  V30 33 1 29 31
M  V30 34 2 30 32
M  V30 35 2 31 33
M  V30 36 1 32 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEREL1 ATOMS=(2 13 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
1644060-37-6

> <cas.index.name>
3aH-Indole-3a-carboxylic acid, 1-([1,1′-biphenyl]-4-ylmethyl)-1,2,3,4,5,6-hexahydro-3-[2-(methylamino)-2-oxoethyl]-2-oxo-, ethyl ester, (3R,3aS)-rel-

> <molecular.formula>
C27H30N2O4

> <molecular.weight>
446.54

> <boiling.point.predicted>
693.0±55.0 °C    Press: 760 Torr

> <density.predicted>
1.23±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
15.97±0.46    Most Acidic Temp: 25 °C

$$$$
