4-[(5aR,6S,7S,8R,8aS)-7-[(Dimethylamino)methyl]-6,7,8,8a-tetrahydro-8,8a-dihy...
C28H29N3O5
2098191-53-6 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  36 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 O 2.7897 6.7354 0.0 0
M  V30 2 O 2.1887 8.6234 0.0 0
M  V30 3 C 4.6784 10.8652 0.0 0
M  V30 4 N 3.2716 11.4917 0.0 0
M  V30 5 C 2.0257 10.5865 0.0 0
M  V30 6 C 3.1105 13.0233 0.0 0
M  V30 7 O 1.3338 5.3900 0.0 0
M  V30 8 C 0.0000 4.6200 0.0 0
M  V30 9 C 11.6773 5.0519 0.0 0
M  V30 10 N 13.1335 4.5504 0.0 0
M  V30 11 O 4.0011 0.7700 0.0 0
M  V30 12 C 2.6675 0.0000 0.0 0
M  V30 13 C 5.8530 7.0574 0.0 0 CFG=1
M  V30 14 C 4.3213 6.8963 0.0 0 CFG=2
M  V30 15 C 6.1731 8.5637 0.0 0 CFG=2
M  V30 16 O 6.4793 5.6505 0.0 0
M  V30 17 C 4.0011 5.3900 0.0 0
M  V30 18 C 3.6949 8.3033 0.0 0 CFG=2
M  V30 19 C 4.8393 9.3337 0.0 0 CFG=1
M  V30 20 C 5.3349 4.6200 0.0 0
M  V30 21 C 2.6675 4.6200 0.0 0
M  V30 22 C 5.3348 3.0800 0.0 0
M  V30 23 N 2.6675 3.0800 0.0 0
M  V30 24 C 4.0011 2.3100 0.0 0
M  V30 25 C 7.3090 6.5560 0.0 0
M  V30 26 C 8.4713 7.5664 0.0 0
M  V30 27 C 7.6029 5.0443 0.0 0
M  V30 28 C 9.9274 7.0650 0.0 0
M  V30 29 C 9.0590 4.5429 0.0 0
M  V30 30 C 10.2212 5.5533 0.0 0
M  V30 31 C 7.5799 9.1902 0.0 0
M  V30 32 C 7.7409 10.7217 0.0 0
M  V30 33 C 8.8258 8.2850 0.0 0
M  V30 34 C 9.1478 11.3480 0.0 0
M  V30 35 C 10.2328 8.9113 0.0 0
M  V30 36 C 10.3937 10.4428 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 14 1 CFG=1
M  V30 2 1 18 2 CFG=3
M  V30 3 1 3 4
M  V30 4 1 19 3 CFG=3
M  V30 5 1 4 5
M  V30 6 1 4 6
M  V30 7 1 7 8
M  V30 8 1 7 21
M  V30 9 3 9 10
M  V30 10 1 9 30
M  V30 11 1 11 12
M  V30 12 1 11 24
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 25 CFG=1
M  V30 17 1 14 17
M  V30 18 1 14 18
M  V30 19 1 15 19
M  V30 20 1 15 31 CFG=1
M  V30 21 1 16 20
M  V30 22 1 17 20
M  V30 23 2 17 21
M  V30 24 1 18 19
M  V30 25 2 20 22
M  V30 26 1 21 23
M  V30 27 1 22 24
M  V30 28 2 23 24
M  V30 29 2 25 26
M  V30 30 1 25 27
M  V30 31 1 26 28
M  V30 32 2 27 29
M  V30 33 2 28 30
M  V30 34 1 29 30
M  V30 35 2 31 32
M  V30 36 1 31 33
M  V30 37 1 32 34
M  V30 38 2 33 35
M  V30 39 2 34 36
M  V30 40 1 35 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 14 15 18 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
2098191-53-6

> <cas.index.name>
Benzonitrile, 4-[(5aR,6S,7S,8R,8aS)-7-[(dimethylamino)methyl]-6,7,8,8a-tetrahydro-8,8a-dihydroxy-1,3-dimethoxy-6-phenyl-5aH-cyclopenta[4,5]furo[3,2-c]pyridin-5a-yl]-

> <molecular.formula>
C28H29N3O5

> <molecular.weight>
487.55

> <boiling.point.predicted>
622.4±55.0 °C    Press: 760 Torr

> <density.predicted>
1.36±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
10.10±0.70    Most Acidic Temp: 25 °C

$$$$
