Estramustine
C23H31Cl2NO3
2998-57-4 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  32 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 14.8315 10.0016 0.0 0
M  V30 2 O 16.6111 10.4105 0.0 0
M  V30 3 O 6.6685 3.8500 0.0 0
M  V30 4 C 5.3347 4.6200 0.0 0
M  V30 5 N 4.0011 3.8500 0.0 0
M  V30 6 O 5.3347 6.1600 0.0 0
M  V30 7 C 2.6674 4.6200 0.0 0
M  V30 8 C 4.0011 2.3100 0.0 0
M  V30 9 C 1.3338 3.8500 0.0 0
M  V30 10 C 2.6674 1.5400 0.0 0
M  V30 11 Cl 0.0000 4.6200 0.0 0
M  V30 12 Cl 2.6674 0.0000 0.0 0
M  V30 13 C 13.3369 6.1600 0.0 0 CFG=1
M  V30 14 C 12.0033 6.9300 0.0 0 CFG=2
M  V30 15 C 14.6706 6.9300 0.0 0 CFG=2
M  V30 16 C 13.3369 4.6200 0.0 0
M  V30 17 C 10.6695 6.1600 0.0 0
M  V30 18 C 12.0033 8.4700 0.0 0
M  V30 19 C 14.6706 8.4700 0.0 0 CFG=2
M  V30 20 C 16.1353 6.4540 0.0 0
M  V30 21 C 12.0033 3.8500 0.0 0
M  V30 22 C 10.6695 4.6200 0.0 0
M  V30 23 C 9.3358 6.9300 0.0 0
M  V30 24 C 13.3369 9.2400 0.0 0
M  V30 25 C 16.1353 8.9459 0.0 0 CFG=1
M  V30 26 C 17.0405 7.7000 0.0 0
M  V30 27 C 9.3358 3.8500 0.0 0
M  V30 28 C 8.0022 6.1600 0.0 0
M  V30 29 C 8.0022 4.6200 0.0 0
M  V30 30 H 14.4259 5.0711 0.0 0
M  V30 31 H 10.6695 7.7000 0.0 0
M  V30 32 H 15.4638 5.6099 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 19 1 CFG=1
M  V30 2 1 25 2 CFG=1
M  V30 3 1 3 4
M  V30 4 1 3 29
M  V30 5 1 4 5
M  V30 6 2 4 6
M  V30 7 1 5 7
M  V30 8 1 5 8
M  V30 9 1 7 9
M  V30 10 1 8 10
M  V30 11 1 9 11
M  V30 12 1 10 12
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=1
M  V30 17 1 14 17
M  V30 18 1 14 18
M  V30 19 1 14 31 CFG=3
M  V30 20 1 15 19
M  V30 21 1 15 20
M  V30 22 1 15 32 CFG=3
M  V30 23 1 16 21
M  V30 24 1 17 22
M  V30 25 2 17 23
M  V30 26 1 18 24
M  V30 27 1 19 24
M  V30 28 1 19 25
M  V30 29 1 20 26
M  V30 30 1 21 22
M  V30 31 2 22 27
M  V30 32 1 23 28
M  V30 33 1 25 26
M  V30 34 1 27 29
M  V30 35 2 28 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 14 15 19 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
2998-57-4

> <cas.index.name>
Estra-1,3,5(10)-triene-3,17-diol (17β)-, 3-[bis(2-chloroethyl)carbamate]

> <molecular.formula>
C23H31Cl2NO3

> <molecular.weight>
440.40

> <melting.point.experimental>
104.5 °C

> <boiling.point.predicted>
565.8±50.0 °C    Press: 760 Torr

> <density.predicted>
1.253±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
15.05±0.40    Most Acidic Temp: 25 °C

$$$$
