COMPOUND: C14988
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Entry
C14988 Compound
Name
4-Nitroestra-1,3,5(10)-triene-3,17beta-diol;
4-Nitroestradiol
Formula
C18H23NO4
Exact mass
317.1627
Mol weight
317.3795
Structure
Mol file
KCF file
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Other DBs
PubChem:
17395986
ChEBI:
79512
NIKKAJI:
J787.050G
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KCF data
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ATOM 23
1 C1y C 24.4879 -15.4636
2 C1y C 23.3099 -16.1401
3 C1z C 24.4936 -14.1109
4 C1x C 26.8258 -15.4928
5 C1y C 22.1378 -15.4461
6 C1x C 23.3099 -17.4987
7 C1x C 23.3332 -13.4227
8 C1y C 25.6773 -13.4461
9 C1a C 24.4879 -12.7522
10 C1x C 26.8437 -14.1399
11 C8y C 20.9542 -16.1284
12 C1x C 22.1495 -14.0932
13 C1x C 22.1262 -18.1692
14 O1a O 25.6716 -12.0817
15 C8y C 20.9484 -17.4870
16 C8x C 19.7764 -15.4461
17 C8y C 19.7764 -18.1634
18 C8x C 18.6045 -16.1284
19 C8y C 18.5984 -17.4870
20 O1a O 17.4147 -18.1634
21 N2b N 19.7776 -19.5412 #+
22 O3a O 20.9695 -20.2282 #-
23 O3a O 18.5515 -20.2506
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 3 9 1 #Up
9 4 10 1
10 5 11 1
11 5 12 1
12 6 13 1
13 8 14 1 #Up
14 11 15 2
15 11 16 1
16 15 17 1
17 16 18 2
18 17 19 2
19 19 20 1
20 7 12 1
21 8 10 1
22 13 15 1
23 18 19 1
24 17 21 1
25 21 22 1
26 21 23 2
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