Pregn-5-en-20-one, 3-(sulfooxy)-, sodium salt (1:1), (3β)-
C21H32O5S.Na
1852-38-6 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 6.2699 5.9012 0.0 0
M  V30 2 C 10.8306 8.2553 0.0 0
M  V30 3 C 12.6103 8.6644 0.0 0
M  V30 4 C 14.1166 8.9845 0.0 0
M  V30 5 O 11.5797 9.8087 0.0 0
M  V30 6 O 2.6673 2.1037 0.0 0
M  V30 7 S 1.3337 2.8737 0.0 0 VAL=6
M  V30 8 O 0.0000 3.6437 0.0 0
M  V30 9 O 0.5637 1.5400 0.0 0
M  V30 10 O 2.1037 4.2073 0.0 0
M  V30 11 C 8.0022 5.1837 0.0 0 CFG=2
M  V30 12 C 9.3360 4.4137 0.0 0 CFG=1
M  V30 13 C 6.6685 4.4137 0.0 0 CFG=2
M  V30 14 C 8.0022 6.7238 0.0 0
M  V30 15 C 10.6697 5.1837 0.0 0 CFG=2
M  V30 16 C 9.3360 2.8737 0.0 0
M  V30 17 C 6.6685 2.8737 0.0 0
M  V30 18 C 5.3348 5.1837 0.0 0
M  V30 19 C 9.3360 7.4938 0.0 0
M  V30 20 C 10.6697 6.7238 0.0 0 CFG=2
M  V30 21 C 12.1342 4.7078 0.0 0
M  V30 22 C 8.0022 2.1037 0.0 0
M  V30 23 C 5.3348 2.1037 0.0 0
M  V30 24 C 4.0012 4.4137 0.0 0
M  V30 25 C 12.1342 7.1996 0.0 0 CFG=1
M  V30 26 C 13.0395 5.9537 0.0 0
M  V30 27 C 4.0012 2.8737 0.0 0 CFG=1
M  V30 28 H 6.9132 6.2727 0.0 0
M  V30 29 H 10.2192 3.1523 0.0 0
M  V30 30 H 11.2216 3.7459 0.0 0
M  V30 31 Na 7.0583 0.0000 0.0 0 VAL=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 13 1 CFG=1
M  V30 2 1 20 2 CFG=1
M  V30 3 1 3 4
M  V30 4 2 3 5
M  V30 5 1 25 3 CFG=1
M  V30 6 1 6 7
M  V30 7 1 27 6 CFG=1
M  V30 8 2 7 8
M  V30 9 2 7 9
M  V30 10 1 7 10
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 11 28 CFG=3
M  V30 15 1 12 15
M  V30 16 1 12 16
M  V30 17 1 12 29 CFG=1
M  V30 18 1 13 17
M  V30 19 1 13 18
M  V30 20 1 14 19
M  V30 21 1 15 20
M  V30 22 1 15 21
M  V30 23 1 15 30 CFG=3
M  V30 24 1 16 22
M  V30 25 2 17 22
M  V30 26 1 17 23
M  V30 27 1 18 24
M  V30 28 1 19 20
M  V30 29 1 20 25
M  V30 30 1 21 26
M  V30 31 1 23 27
M  V30 32 1 24 27
M  V30 33 1 25 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 11 12 13 15 20 25 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
1852-38-6

> <cas.index.name>
Pregn-5-en-20-one, 3-(sulfooxy)-, sodium salt (1:1), (3β)-

> <molecular.formula>
C21H32O5S.Na

> <molecular.weight>
419.53

$$$$
