COMPOUND: C15073
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Entry
C15073 Compound
Name
17alpha-Chloroethynylestradiol;
21-Chloro-19-nor-17alpha-pregna-1,3,5(10)-trien-20-yne-3,17-diol
Formula
C20H23ClO2
Exact mass
330.1387
Mol weight
330.8484
Structure
Mol file
KCF file
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Other DBs
PubChem:
17396070
ChEBI:
79593
NIKKAJI:
J575.716I
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KCF data
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ATOM 23
1 C1y C 22.4870 -18.1406
2 C1y C 21.3683 -17.5054
3 C1y C 23.5943 -17.4937
4 C1x C 22.4637 -19.4109
5 C8y C 20.2728 -18.1523
6 C1x C 21.3624 -16.2234
7 C1z C 23.5943 -16.2118
8 C1x C 25.8204 -17.4996
9 C1x C 21.3800 -20.0519
10 C8y C 20.2728 -19.4226
11 C8x C 19.1715 -17.5230
12 C1x C 22.4754 -15.5767
13 C1z C 24.7189 -15.5708
14 C1x C 25.8261 -16.2177
15 C8x C 19.1715 -20.0636
16 C8x C 18.0876 -18.1523
17 C8y C 18.0876 -19.4226
18 C1a C 23.5943 -14.8118
19 O1a O 16.8654 -20.1200
20 O1a O 24.7189 -14.1708
21 C3b C 25.9312 -15.2084
22 C3b C 27.0735 -14.8461
23 X Cl 28.1131 -15.7956
BOND 26
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 1
7 3 8 1
8 4 9 1
9 5 10 2
10 5 11 1
11 6 12 1
12 7 13 1
13 8 14 1
14 10 15 1
15 11 16 2
16 15 17 2
17 7 12 1
18 9 10 1
19 13 14 1
20 16 17 1
21 7 18 1 #Up
22 17 19 1
23 13 20 1 #Up
24 13 21 1 #Down
25 21 22 3
26 22 23 1
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