Tacrolimus hydrate
C44H69NO12.H2O
109581-93-3 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  60 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.5306 10.3213 0.0 0
M  V30 2 C 0.0000 10.1516 0.0 0
M  V30 3 O 3.7054 11.9147 0.0 0
M  V30 4 C 4.3317 13.3217 0.0 0
M  V30 5 O 3.6561 5.1758 0.0 0
M  V30 6 C 2.1210 5.0014 0.0 0
M  V30 7 O 4.5505 3.9282 0.0 0
M  V30 8 C 5.8567 13.4737 0.0 0
M  V30 9 O 7.3833 6.8764 0.0 0
M  V30 10 C 8.7427 9.7976 0.0 0
M  V30 11 O 8.9838 7.0048 0.0 0
M  V30 12 C 12.3085 11.8034 0.0 0
M  V30 13 C 11.2792 12.9490 0.0 0
M  V30 14 C 11.7566 14.4131 0.0 0
M  V30 15 O 13.6957 12.1704 0.0 0
M  V30 16 C 16.1352 9.4477 0.0 0
M  V30 17 C 17.4688 8.6777 0.0 0
M  V30 18 C 16.1352 10.9877 0.0 0
M  V30 19 C 14.3263 5.7258 0.0 0
M  V30 20 O 16.0802 7.8134 0.0 0
M  V30 21 O 22.8035 8.6777 0.0 0
M  V30 22 C 22.8035 7.1377 0.0 0
M  V30 23 O 22.8035 11.7577 0.0 0
M  V30 24 C 3.9835 9.2513 0.0 0 CFG=1
M  V30 25 C 2.4429 9.0807 0.0 0 CFG=1
M  V30 26 O 4.9021 8.0019 0.0 0
M  V30 27 C 4.6106 10.6689 0.0 0 CFG=1
M  V30 28 C 1.8207 7.6608 0.0 0
M  V30 29 C 4.2799 6.5836 0.0 0 CFG=2
M  V30 30 C 6.1559 10.8278 0.0 0
M  V30 31 C 2.7390 6.4119 0.0 0 CFG=1
M  V30 32 C 5.1847 5.3316 0.0 0
M  V30 33 C 6.7815 12.2421 0.0 0 CFG=1
M  V30 34 C 6.7321 5.4810 0.0 0
M  V30 35 C 8.3039 12.4471 0.0 0
M  V30 36 N 7.6103 4.2002 0.0 0
M  V30 37 C 9.2827 11.2398 0.0 0
M  V30 38 C 9.1461 4.3132 0.0 0 CFG=1
M  V30 39 C 6.9403 2.8136 0.0 0
M  V30 40 C 10.8044 11.5059 0.0 0
M  V30 41 C 9.8290 5.7175 0.0 0
M  V30 42 C 10.0119 3.0396 0.0 0
M  V30 43 C 7.8060 1.5400 0.0 0
M  V30 44 C 11.8311 10.3393 0.0 0 CFG=1
M  V30 45 O 11.3726 5.7848 0.0 0
M  V30 46 C 9.3419 1.6530 0.0 0
M  V30 47 C 13.3344 10.6734 0.0 0
M  V30 48 C 12.1342 7.1377 0.0 0 CFG=2
M  V30 49 C 14.4756 9.7273 0.0 0
M  V30 50 C 13.6738 7.1209 0.0 0 CFG=2
M  V30 51 C 14.6078 8.2647 0.0 0 CFG=2
M  V30 52 C 18.8025 9.4477 0.0 0 CFG=2
M  V30 53 C 20.1361 8.6777 0.0 0
M  V30 54 C 18.8025 10.9877 0.0 0
M  V30 55 C 21.4699 9.4477 0.0 0 CFG=1
M  V30 56 C 20.1361 11.7577 0.0 0
M  V30 57 C 21.4699 10.9877 0.0 0 CFG=2
M  V30 58 H 3.0734 10.4936 0.0 0
M  V30 59 H 10.6821 4.4244 0.0 0
M  V30 60 O 11.4018 0.0000 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 25 1 CFG=3
M  V30 3 1 3 4
M  V30 4 1 27 3 CFG=1
M  V30 5 1 29 5 CFG=3
M  V30 6 1 31 6 CFG=3
M  V30 7 2 7 32
M  V30 8 1 33 8 CFG=1
M  V30 9 2 9 34
M  V30 10 1 10 37
M  V30 11 2 11 41
M  V30 12 1 12 13
M  V30 13 1 12 44
M  V30 14 2 13 14
M  V30 15 2 15 47
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 48 16 CFG=3
M  V30 19 1 52 17 CFG=3
M  V30 20 1 50 19 CFG=1
M  V30 21 1 51 20 CFG=3
M  V30 22 1 21 22
M  V30 23 1 55 21 CFG=3
M  V30 24 1 57 23 CFG=1
M  V30 25 1 24 25
M  V30 26 1 24 26
M  V30 27 1 24 27
M  V30 28 1 24 58 CFG=3
M  V30 29 1 25 28
M  V30 30 1 26 29
M  V30 31 1 27 30
M  V30 32 1 28 31
M  V30 33 1 29 31
M  V30 34 1 29 32
M  V30 35 1 30 33
M  V30 36 1 32 34
M  V30 37 1 33 35
M  V30 38 1 34 36
M  V30 39 1 35 37
M  V30 40 1 36 38
M  V30 41 1 36 39
M  V30 42 2 37 40
M  V30 43 1 38 41
M  V30 44 1 38 42
M  V30 45 1 38 59 CFG=1
M  V30 46 1 39 43
M  V30 47 1 44 40 CFG=1
M  V30 48 1 41 45
M  V30 49 1 42 46
M  V30 50 1 43 46
M  V30 51 1 44 47
M  V30 52 1 45 48
M  V30 53 1 47 49
M  V30 54 1 48 50
M  V30 55 1 49 51
M  V30 56 1 50 51
M  V30 57 1 52 53
M  V30 58 1 52 54
M  V30 59 1 53 55
M  V30 60 1 54 56
M  V30 61 1 55 57
M  V30 62 1 56 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(14 24 25 27 29 31 33 38 44 48 50 51 52 55 57)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
109581-93-3

> <cas.index.name>
15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-, hydrate (1:1), (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-

> <molecular.formula>
C44H69NO12.H2O

> <molecular.weight>
822.04

$$$$
