Chlorin e6
C34H36N4O6
19660-77-6 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  44 48 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 10.1584 11.8467 0.0 0
M  V30 2 C 11.6388 12.2713 0.0 0
M  V30 3 O 12.0114 13.7656 0.0 0
M  V30 4 O 12.7466 11.2015 0.0 0
M  V30 5 C 13.2907 9.3245 0.0 0
M  V30 6 C 14.5823 8.4858 0.0 0
M  V30 7 C 15.9544 9.1850 0.0 0
M  V30 8 O 16.0350 10.7228 0.0 0
M  V30 9 O 17.2460 8.3461 0.0 0
M  V30 10 C 13.4132 6.3238 0.0 0
M  V30 11 C 8.4231 13.4131 0.0 0
M  V30 12 O 9.9631 13.4131 0.0 0
M  V30 13 O 7.6531 14.7469 0.0 0
M  V30 14 C 5.0910 13.0629 0.0 0
M  V30 15 C 9.6559 1.6840 0.0 0
M  V30 16 C 6.3238 1.3338 0.0 0
M  V30 17 C 7.0938 0.0000 0.0 0
M  V30 18 C 1.3338 8.4231 0.0 0
M  V30 19 C 0.0000 7.6531 0.0 0
M  V30 20 C 1.6840 5.0910 0.0 0
M  V30 21 C 10.4122 8.9455 0.0 0
M  V30 22 C 9.7859 10.3525 0.0 0
M  V30 23 C 11.9185 8.6253 0.0 0 CFG=1
M  V30 24 N 9.6422 7.6118 0.0 0
M  V30 25 C 8.2794 10.6726 0.0 0
M  V30 26 C 12.0794 7.0938 0.0 0 CFG=2
M  V30 27 C 10.6726 6.4675 0.0 0
M  V30 28 C 7.6531 12.0794 0.0 0
M  V30 29 N 7.1351 9.6422 0.0 0
M  V30 30 C 10.3525 4.9610 0.0 0
M  V30 31 C 6.1216 11.9185 0.0 0
M  V30 32 C 5.8014 10.4122 0.0 0
M  V30 33 C 8.9457 4.3347 0.0 0
M  V30 34 C 4.3944 9.7859 0.0 0
M  V30 35 N 7.6118 5.1047 0.0 0
M  V30 36 C 8.6255 2.8284 0.0 0
M  V30 37 C 4.0743 8.2794 0.0 0
M  V30 38 C 6.4675 4.0743 0.0 0
M  V30 39 C 7.0938 2.6675 0.0 0
M  V30 40 C 2.6675 7.6531 0.0 0
M  V30 41 N 5.1047 7.1351 0.0 0
M  V30 42 C 4.9610 4.3944 0.0 0
M  V30 43 C 2.8284 6.1216 0.0 0
M  V30 44 C 4.3347 5.8014 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 22
M  V30 3 1 2 3
M  V30 4 2 2 4
M  V30 5 1 5 6
M  V30 6 1 23 5 CFG=1
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 2 7 9
M  V30 10 1 26 10 CFG=3
M  V30 11 1 11 12
M  V30 12 2 11 13
M  V30 13 1 11 28
M  V30 14 1 14 31
M  V30 15 1 15 36
M  V30 16 2 16 17
M  V30 17 1 16 39
M  V30 18 1 18 19
M  V30 19 1 18 40
M  V30 20 1 20 43
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 27
M  V30 30 1 27 30
M  V30 31 1 28 31
M  V30 32 1 29 32
M  V30 33 2 30 33
M  V30 34 2 31 32
M  V30 35 1 32 34
M  V30 36 1 33 35
M  V30 37 1 33 36
M  V30 38 2 34 37
M  V30 39 1 35 38
M  V30 40 2 36 39
M  V30 41 1 37 40
M  V30 42 1 37 41
M  V30 43 1 38 39
M  V30 44 2 38 42
M  V30 45 2 40 43
M  V30 46 2 41 44
M  V30 47 1 42 44
M  V30 48 1 43 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 23 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
19660-77-6

> <cas.index.name>
21H,23H-Porphine-7-propanoic acid, 3-carboxy-5-(carboxymethyl)-13-ethenyl-18-ethyl-7,8-dihydro-2,8,12,17-tetramethyl-, (7S,8S)-

> <molecular.formula>
C34H36N4O6

> <molecular.weight>
596.67

> <boiling.point.predicted>
1093.7±60.0 °C    Press: 760 Torr

> <density.predicted>
1.306±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

$$$$
