COMPOUND: C14598
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Entry
C14598 Compound
Name
3alpha,17alpha-Dihydroxy-5beta-pregnane-11,20-dione;
17alpha-Hydroxy-11-ketopregnanolone
Formula
C21H32O4
Exact mass
348.2301
Mol weight
348.4764
Structure
Mol file
KCF file
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Other DBs
CAS:
641-78-1
PubChem:
17395598
ChEBI:
34354
NIKKAJI:
J205.916I
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KCF data
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ATOM 25
1 C1x C 19.2772 -18.8293
2 C1y C 19.2772 -20.1895
3 C1x C 20.4551 -20.8695
4 C1y C 21.6330 -20.1895
5 C1z C 21.6330 -18.8293
6 C1x C 20.4551 -18.1493
7 C1x C 22.8109 -20.8695
8 C1x C 23.9888 -20.1895
9 C1y C 23.9888 -18.8293
10 C1y C 22.8109 -18.1493
11 C1y C 25.1668 -18.1493
12 C1z C 25.1668 -16.7891
13 C1x C 23.9888 -16.1091
14 C5x C 22.8109 -16.7891
15 C1x C 27.5225 -18.1493
16 C1x C 27.5225 -16.7891
17 C1z C 26.3446 -16.1091
18 C1a C 25.1938 -15.4291
19 C5a C 26.3498 -14.7490
20 O1a O 18.0577 -20.8938
21 C1a C 21.6300 -17.4300
22 O5x O 21.6100 -16.0958
23 O1a O 27.6500 -15.7500
24 C1a C 27.5334 -14.0717
25 O5a O 25.1275 -14.0366
BOND 28
1 1 2 1
2 2 3 1
3 3 4 1
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 2 20 1 #Down
24 5 21 1 #Up
25 14 22 2
26 17 23 1 #Down
27 19 24 1
28 19 25 2
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