Sodium estrone sulfate
C18H22O5S.Na
438-67-5 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 10.8306 8.2553 0.0 0
M  V30 2 O 12.6103 8.6642 0.0 0
M  V30 3 O 2.6673 2.1037 0.0 0
M  V30 4 S 1.3337 2.8737 0.0 0 VAL=6
M  V30 5 O 0.0000 3.6437 0.0 0
M  V30 6 O 2.1037 4.2073 0.0 0
M  V30 7 O 0.5637 1.5400 0.0 0
M  V30 8 C 9.3360 4.4137 0.0 0 CFG=1
M  V30 9 C 8.0022 5.1837 0.0 0 CFG=2
M  V30 10 C 10.6697 5.1837 0.0 0 CFG=2
M  V30 11 C 9.3360 2.8737 0.0 0
M  V30 12 C 6.6685 4.4137 0.0 0
M  V30 13 C 8.0022 6.7238 0.0 0
M  V30 14 C 10.6697 6.7238 0.0 0 CFG=2
M  V30 15 C 12.1342 4.7078 0.0 0
M  V30 16 C 8.0022 2.1037 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 12.1342 7.1996 0.0 0
M  V30 21 C 13.0395 5.9537 0.0 0
M  V30 22 C 5.3348 2.1037 0.0 0
M  V30 23 C 4.0012 4.4137 0.0 0
M  V30 24 C 4.0012 2.8737 0.0 0
M  V30 25 H 10.4250 3.3247 0.0 0
M  V30 26 H 6.6685 5.9537 0.0 0
M  V30 27 H 11.4628 3.8636 0.0 0
M  V30 28 Na 6.5197 0.0000 0.0 0 VAL=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 14 1 CFG=1
M  V30 2 2 2 20
M  V30 3 1 3 4
M  V30 4 1 3 24
M  V30 5 2 4 5
M  V30 6 2 4 6
M  V30 7 1 4 7
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 8 25 CFG=1
M  V30 12 1 9 12
M  V30 13 1 9 13
M  V30 14 1 9 26 CFG=3
M  V30 15 1 10 14
M  V30 16 1 10 15
M  V30 17 1 10 27 CFG=3
M  V30 18 1 11 16
M  V30 19 1 12 17
M  V30 20 2 12 18
M  V30 21 1 13 19
M  V30 22 1 14 19
M  V30 23 1 14 20
M  V30 24 1 15 21
M  V30 25 1 16 17
M  V30 26 2 17 22
M  V30 27 1 18 23
M  V30 28 1 20 21
M  V30 29 1 22 24
M  V30 30 2 23 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 8 9 10 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
438-67-5

> <cas.index.name>
Estra-1,3,5(10)-trien-17-one, 3-(sulfooxy)-, sodium salt (1:1)

> <molecular.formula>
C18H22O5S.Na

> <molecular.weight>
373.42

> <melting.point.experimental>
226-229 °C

$$$$
