25-Hydroxycholesterol
C27H46O2
2140-46-7 Copyright (C) 2023 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  33 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.1633 6.1517 0.0 0
M  V30 2 C 10.8007 5.8660 0.0 0 CFG=2
M  V30 3 C 10.8007 7.4060 0.0 0
M  V30 4 C 12.1344 5.0960 0.0 0
M  V30 5 C 12.1344 8.1760 0.0 0
M  V30 6 C 12.1344 9.7161 0.0 0
M  V30 7 C 13.4681 10.4861 0.0 0
M  V30 8 C 14.2381 9.1524 0.0 0
M  V30 9 C 14.8019 11.2561 0.0 0
M  V30 10 O 12.6980 11.8198 0.0 0
M  V30 11 C 3.6026 3.7976 0.0 0
M  V30 12 O 0.0000 0.0000 0.0 0
M  V30 13 C 8.0023 3.0801 0.0 0 CFG=2
M  V30 14 C 6.6687 2.3101 0.0 0 CFG=2
M  V30 15 C 8.0023 4.6201 0.0 0 CFG=1
M  V30 16 C 9.4670 2.6042 0.0 0
M  V30 17 C 5.3348 3.0801 0.0 0 CFG=2
M  V30 18 C 6.6687 0.7700 0.0 0
M  V30 19 C 9.4670 5.0960 0.0 0 CFG=1
M  V30 20 C 6.6687 5.3901 0.0 0
M  V30 21 C 10.3721 3.8501 0.0 0
M  V30 22 C 4.0012 2.3101 0.0 0 CFG=2
M  V30 23 C 5.3348 4.6201 0.0 0
M  V30 24 C 5.3348 0.0000 0.0 0
M  V30 25 C 4.0012 0.7700 0.0 0
M  V30 26 C 2.6675 3.0801 0.0 0
M  V30 27 C 2.6675 0.0000 0.0 0
M  V30 28 C 1.3338 2.3101 0.0 0
M  V30 29 C 1.3338 0.7700 0.0 0 CFG=1
M  V30 30 H 8.5543 1.6423 0.0 0
M  V30 31 H 7.7576 1.2211 0.0 0
M  V30 32 H 4.4516 4.3415 0.0 0
M  V30 33 H 8.8406 6.5028 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 15 1 CFG=1
M  V30 2 1 2 3
M  V30 3 1 2 4 CFG=1
M  V30 4 1 2 19
M  V30 5 1 3 5
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 7 9
M  V30 10 1 7 10
M  V30 11 1 22 11 CFG=1
M  V30 12 1 29 12 CFG=1
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 30 CFG=3
M  V30 17 1 14 17
M  V30 18 1 14 18
M  V30 19 1 14 31 CFG=1
M  V30 20 1 15 19
M  V30 21 1 15 20
M  V30 22 1 16 21
M  V30 23 1 17 22
M  V30 24 1 17 23
M  V30 25 1 17 32 CFG=3
M  V30 26 1 18 24
M  V30 27 1 19 21
M  V30 28 1 19 33 CFG=3
M  V30 29 1 20 23
M  V30 30 1 22 25
M  V30 31 1 22 26
M  V30 32 2 24 25
M  V30 33 1 25 27
M  V30 34 1 26 28
M  V30 35 1 27 29
M  V30 36 1 28 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 2 13 14 15 17 19 22 29)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
2140-46-7

> <cas.index.name>
Cholest-5-ene-3,25-diol, (3β)-

> <molecular.formula>
C27H46O2

> <molecular.weight>
402.65

> <melting.point.experimental>
177-179 °C

> <boiling.point.predicted>
513.1±23.0 °C    Press: 760 Torr

> <density.predicted>
1.03±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
15.03±0.70    Most Acidic Temp: 25 °C

$$$$
