COMPOUND: C15637
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Entry
C15637 Compound
Name
Pregnenolone carbonitrile;
3beta-Hydroxy-20-oxo-5-pregnene-16alpha-carbonitrile;
Pregnenolone-16alpha-carbonitrile;
PCN
Formula
C22H31NO2
Exact mass
341.2355
Mol weight
341.487
Structure
Mol file
KCF file
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Other DBs
CAS:
1434-54-4
PubChem:
17396627
ChEBI:
35591
NIKKAJI:
J303.918H
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KCF data
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ATOM 25
1 C1x C 6.6500 -12.7400
2 C1y C 6.6500 -14.1400
3 C1x C 7.8624 -14.8400
4 C2y C 9.0749 -14.1400
5 C1z C 9.0749 -12.7400
6 C1x C 7.8624 -12.0400
7 C2x C 10.2873 -14.8400
8 C1x C 11.4997 -14.1400
9 C1y C 11.4997 -12.7400
10 C1y C 10.2873 -12.0400
11 C1y C 12.7122 -12.0400
12 C1z C 12.7122 -10.6400
13 C1x C 11.4997 -9.9400
14 C1x C 10.2873 -10.6400
15 C1y C 13.9246 -9.9400
16 C5a C 13.9246 -8.5400
17 C1y C 15.1370 -10.6400
18 C1a C 15.1370 -7.8400
19 O1a O 5.4376 -14.8400
20 C1a C 9.0749 -11.3400
21 C1a C 12.7122 -9.2400
22 C1x C 15.1370 -12.0400
23 O5a O 12.7122 -7.8400
24 C3b C 16.1269 -9.6501
25 N3a N 17.1169 -8.6601
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 2
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 12 15 1
18 15 17 1
19 16 18 1
20 2 19 1 #Up
21 5 20 1 #Up
22 12 21 1 #Up
23 17 22 1
24 11 22 1
25 15 16 1 #Up
26 16 23 2
27 17 24 1 #Down
28 24 25 3
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