(2S,3S,4E,6S,7R,10R)-7,10-Dihydroxy-3,7-dimethyl-2-[(1E,3E,5R)-1-methyl-5-(2-...
C31H45N3O6
1825302-42-8 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  40 42 0 0 1
M  V30 BEGIN ATOM
M  V30 1 O 16.1702 4.0011 0.0 0
M  V30 2 C 16.9402 5.3348 0.0 0
M  V30 3 O 16.1702 6.6684 0.0 0
M  V30 4 C 15.3073 2.1406 0.0 0
M  V30 5 O 13.5927 1.1507 0.0 0
M  V30 6 C 12.3201 8.0021 0.0 0
M  V30 7 C 9.2401 8.0021 0.0 0
M  V30 8 C 7.7001 8.0021 0.0 0
M  V30 9 C 10.0101 9.3359 0.0 0
M  V30 10 C 6.9301 9.3359 0.0 0
M  V30 11 C 5.3901 9.3359 0.0 0
M  V30 12 C 4.6201 10.6695 0.0 0 CFG=2
M  V30 13 C 5.3901 12.0032 0.0 0
M  V30 14 O 9.2401 0.0000 0.0 0
M  V30 15 C 23.1003 5.3348 0.0 0
M  V30 16 O 11.5501 4.0011 0.0 0
M  V30 17 C 14.6302 4.0011 0.0 0 CFG=2
M  V30 18 C 13.8602 5.3348 0.0 0
M  V30 19 C 13.8602 2.6673 0.0 0 CFG=1
M  V30 20 C 12.3201 5.3348 0.0 0
M  V30 21 C 12.3201 2.6673 0.0 0
M  V30 22 C 11.5501 6.6684 0.0 0 CFG=2
M  V30 23 C 11.5501 1.3337 0.0 0
M  V30 24 C 10.0101 6.6684 0.0 0 CFG=1
M  V30 25 C 10.0101 1.3337 0.0 0 CFG=1
M  V30 26 O 9.2401 5.3348 0.0 0
M  V30 27 C 9.2401 2.6673 0.0 0
M  V30 28 C 10.0101 4.0011 0.0 0
M  V30 29 N 18.4802 5.3348 0.0 0
M  V30 30 C 19.2502 6.6684 0.0 0
M  V30 31 C 19.2502 4.0011 0.0 0
M  V30 32 C 20.7902 6.6684 0.0 0
M  V30 33 C 20.7902 4.0011 0.0 0
M  V30 34 N 21.5602 5.3348 0.0 0
M  V30 35 C 3.0800 10.6695 0.0 0
M  V30 36 C 2.3100 12.0032 0.0 0
M  V30 37 N 2.3100 9.3359 0.0 0
M  V30 38 C 0.7700 12.0032 0.0 0
M  V30 39 C 0.7700 9.3359 0.0 0
M  V30 40 C 0.0000 10.6695 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 17 1 CFG=3
M  V30 3 2 2 3
M  V30 4 1 2 29
M  V30 5 1 19 4 CFG=1
M  V30 6 1 19 5 CFG=3
M  V30 7 1 22 6 CFG=1
M  V30 8 2 7 8
M  V30 9 1 7 9
M  V30 10 1 24 7 CFG=3
M  V30 11 1 8 10
M  V30 12 2 10 11
M  V30 13 1 11 12
M  V30 14 1 12 13 CFG=3
M  V30 15 1 12 35
M  V30 16 1 25 14 CFG=1
M  V30 17 1 15 34
M  V30 18 2 16 28
M  V30 19 1 17 18
M  V30 20 1 17 19
M  V30 21 2 18 20
M  V30 22 1 19 21
M  V30 23 1 20 22
M  V30 24 1 21 23
M  V30 25 1 22 24
M  V30 26 1 23 25
M  V30 27 1 24 26
M  V30 28 1 25 27
M  V30 29 1 26 28
M  V30 30 1 27 28
M  V30 31 1 29 30
M  V30 32 1 29 31
M  V30 33 1 30 32
M  V30 34 1 31 33
M  V30 35 1 32 34
M  V30 36 1 33 34
M  V30 37 2 35 36
M  V30 38 1 35 37
M  V30 39 1 36 38
M  V30 40 2 37 39
M  V30 41 2 38 40
M  V30 42 1 39 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 12 17 19 22 24 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
1825302-42-8

> <cas.index.name>
1-Piperazinecarboxylic acid, 4-methyl-, (2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-2-[(1E,3E,5R)-1-methyl-5-(2-pyridinyl)-1,3-hexadien-1-yl]-12-oxooxacyclododec-4-en-6-yl ester

> <molecular.formula>
C31H45N3O6

> <molecular.weight>
555.71

> <boiling.point.predicted>
710.6±60.0 °C    Press: 760 Torr

> <density.predicted>
1.19±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
13.92±0.70    Most Acidic Temp: 25 °C

$$$$
