COMPOUND: C14478
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Entry
C14478 Compound
Name
21-Deoxycortisone;
17alpha-Hydroxypregn-4-ene-3,11,20-trione
Formula
C21H28O4
Exact mass
344.1988
Mol weight
344.4446
Structure
Mol file
KCF file
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Other DBs
CAS:
1882-82-2
PubChem:
17395478
ChEBI:
34308
NIKKAJI:
J199.703C
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KCF data
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ATOM 25
1 C1x C 20.5803 -21.1840
2 C5x C 20.5803 -22.5475
3 C2x C 21.7609 -23.2291
4 C2y C 22.9416 -22.5475
5 C1z C 22.9416 -21.1840
6 C1x C 21.7609 -20.5024
7 C1x C 24.1223 -23.2291
8 C1x C 25.3030 -22.5475
9 C1y C 25.3030 -21.1840
10 C1y C 24.1223 -20.5024
11 C1y C 26.4837 -20.5024
12 C1z C 26.4837 -19.1390
13 C1x C 25.3030 -18.4574
14 C5x C 24.1223 -19.1390
15 C1x C 28.8449 -20.5024
16 C1x C 28.8449 -19.1390
17 C1z C 27.6642 -18.4574
18 C1a C 26.4407 -17.7758
19 C5a C 27.6695 -17.0941
20 C1a C 22.9386 -19.7814
21 C1a C 28.8559 -16.4152
22 O5x O 19.3694 -23.2465
23 O5x O 22.9381 -18.4559
24 O5a O 26.4282 -16.3712
25 O1a O 28.9682 -18.1226
BOND 28
1 1 2 1
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 1
6 1 6 1
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 5 20 1 #Up
24 19 21 1
25 2 22 2
26 14 23 2
27 19 24 2
28 17 25 1 #Down
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