Praeruptorin B
C24H26O7
73069-28-0 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  31 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 O 4.6200 4.0011 0.0 0
M  V30 2 C 5.3900 2.6674 0.0 0
M  V30 3 C 4.6200 1.3336 0.0 0
M  V30 4 O 6.9300 2.6674 0.0 0
M  V30 5 C 5.3900 0.0000 0.0 0
M  V30 6 C 3.0800 1.3336 0.0 0
M  V30 7 C 6.9300 0.0000 0.0 0
M  V30 8 O 7.7000 4.0011 0.0 0
M  V30 9 C 9.2400 4.0011 0.0 0
M  V30 10 C 10.0100 2.6674 0.0 0
M  V30 11 O 10.0100 5.3347 0.0 0
M  V30 12 C 11.5500 2.6674 0.0 0
M  V30 13 C 9.2400 1.3336 0.0 0
M  V30 14 C 12.3200 4.0011 0.0 0
M  V30 15 C 8.8796 7.6583 0.0 0
M  V30 16 C 8.8796 5.6786 0.0 0
M  V30 17 O 0.0000 4.0011 0.0 0
M  V30 18 C 4.6200 6.6684 0.0 0
M  V30 19 C 5.3900 5.3347 0.0 0 CFG=2
M  V30 20 C 3.0800 6.6684 0.0 0
M  V30 21 C 5.3900 8.0021 0.0 0
M  V30 22 C 6.9300 5.3347 0.0 0 CFG=2
M  V30 23 C 2.3100 8.0021 0.0 0
M  V30 24 O 2.3100 5.3347 0.0 0
M  V30 25 O 6.9300 8.0021 0.0 0
M  V30 26 C 4.6200 9.3358 0.0 0
M  V30 27 C 7.7000 6.6684 0.0 0
M  V30 28 C 3.0800 9.3358 0.0 0
M  V30 29 C 0.7700 8.0021 0.0 0
M  V30 30 C 0.7700 5.3347 0.0 0
M  V30 31 C 0.0000 6.6684 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 19 1 CFG=1
M  V30 3 1 2 3
M  V30 4 2 2 4
M  V30 5 2 3 5
M  V30 6 1 3 6
M  V30 7 1 5 7
M  V30 8 1 8 9
M  V30 9 1 22 8 CFG=1
M  V30 10 1 9 10
M  V30 11 2 9 11
M  V30 12 2 10 12
M  V30 13 1 10 13
M  V30 14 1 12 14
M  V30 15 1 15 27
M  V30 16 1 16 27
M  V30 17 2 17 30
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 23 29
M  V30 29 1 24 30
M  V30 30 1 25 27
M  V30 31 2 26 28
M  V30 32 2 29 31
M  V30 33 1 30 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 19 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
73069-28-0

> <cas.index.name>
2-Butenoic acid, 2-methyl-, (9S,10S)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b′]dipyran-9,10-diyl ester, (2Z,2′Z)-

> <molecular.formula>
C24H26O7

> <molecular.weight>
426.46

> <melting.point.experimental>
166-168 °C    Solvent: Ethyl acetate; Ligroine

> <boiling.point.predicted>
524.8±50.0 °C    Press: 760 Torr

> <density.predicted>
1.24±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

$$$$
