COMPOUND: C14731
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Entry
C14731 Compound
Name
16alpha-Bromo-17beta-estradiol;
16alpha-Bromo-1,3,5(10)-estratriene-3,17beta-diol
Formula
C18H23BrO2
Exact mass
350.0881
Mol weight
351.278
Structure
Mol file
KCF file
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Other DBs
CAS:
54982-79-5
PubChem:
17395730
ChEBI:
34171
PDB-CCD:
ESZ
[
PDBj
]
NIKKAJI:
J409.862E
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KCF data
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ATOM 21
1 C8x C 21.0487 -21.3705
2 C8y C 21.0487 -22.7321
3 C8x C 22.2278 -23.4128
4 C8y C 23.4068 -22.7321
5 C8y C 23.4068 -21.3705
6 C8x C 22.2278 -20.6898
7 C1x C 24.5860 -23.4128
8 C1x C 25.7650 -22.7321
9 C1y C 25.7650 -21.3705
10 C1y C 24.5860 -20.6898
11 C1y C 26.9442 -20.6898
12 C1z C 26.9442 -19.3284
13 C1x C 25.7650 -18.6477
14 C1x C 24.5860 -19.3284
15 C1x C 29.3022 -20.6898
16 C1y C 29.3022 -19.3284
17 C1y C 28.1231 -18.6477
18 C1a C 26.9712 -17.9670
19 O1a O 28.1283 -17.2862
20 X Br 30.5390 -18.6141
21 O1a O 19.8448 -23.4274
BOND 24
1 1 2 1
2 2 3 2
3 3 4 1
4 4 5 2
5 5 6 1
6 1 6 2
7 4 7 1
8 7 8 1
9 8 9 1
10 9 10 1
11 5 10 1
12 9 11 1
13 11 12 1
14 12 13 1
15 13 14 1
16 10 14 1
17 11 15 1
18 15 16 1
19 16 17 1
20 12 17 1
21 12 18 1 #Up
22 17 19 1 #Up
23 16 20 1 #Down
24 2 21 1
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