COMPOUND: C14924
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Entry
C14924 Compound
Name
3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate
Formula
C25H32O5
Exact mass
412.225
Mol weight
412.5186
Structure
Mol file
KCF file
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Other DBs
PubChem:
17395922
ChEBI:
79449
NIKKAJI:
J2.790.723G
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KCF data
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ATOM 30
1 C2y C 22.3470 -17.5806
2 C2y C 21.2283 -16.9454
3 C1y C 23.4543 -16.9337
4 C2x C 22.3237 -18.8509
5 C1z C 20.1328 -17.5923
6 C2x C 21.2224 -15.6634
7 C1z C 23.4543 -15.6518
8 C1x C 25.6804 -16.9396
9 C2x C 21.2400 -19.4919
10 C2y C 20.1328 -18.8626
11 C1x C 19.0315 -16.9630
12 C1x C 22.3354 -15.0167
13 C1y C 24.5789 -15.0108
14 C1x C 25.6861 -15.6577
15 C1x C 19.0315 -19.5036
16 C1x C 17.9476 -17.5923
17 C5a C 24.5789 -13.7521
18 C1y C 17.9476 -18.8626
19 C1b C 25.6687 -13.1345
20 C1a C 23.4543 -14.2518
21 O5a O 23.3486 -13.0357
22 O7a O 16.7254 -19.5600
23 O7a O 26.9025 -13.8598
24 C1a C 20.1328 -16.1923
25 C7a C 28.1032 -13.1789
26 C1a C 29.2772 -13.8689
27 O6a O 28.0446 -11.7607
28 C7a C 15.5070 -18.8486
29 C1a C 14.3240 -19.5239
30 O6a O 15.5136 -17.4302
BOND 33
1 1 2 1
2 1 3 1
3 1 4 2
4 2 5 1
5 2 6 2
6 3 7 1
7 3 8 1
8 4 9 1
9 5 10 1
10 5 11 1
11 6 12 1
12 7 13 1
13 8 14 1
14 10 15 1
15 11 16 1
16 13 17 1 #Up
17 15 18 1
18 17 19 1
19 7 12 1
20 9 10 2
21 13 14 1
22 16 18 1
23 7 20 1 #Up
24 17 21 2
25 18 22 1 #Up
26 19 23 1
27 5 24 1 #Up
28 23 25 1
29 25 26 1
30 25 27 2
31 22 28 1
32 28 29 1
33 28 30 2
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