COMPOUND: C14880
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Entry
C14880 Compound
Name
16alpha,17-Dihydroxypregn-4-ene-3,20-dione cyclic acetal with 2-furyl methyl ketone
Formula
C27H34O5
Exact mass
438.2406
Mol weight
438.5559
Structure
Mol file
KCF file
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Other DBs
CAS:
7148-96-1
PubChem:
17395878
ChEBI:
79407
NIKKAJI:
J2.790.509I
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KCF data
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ATOM 32
1 C1x C 16.2181 -18.4984
2 C5x C 16.2181 -19.8555
3 C2x C 17.3933 -20.5338
4 C2y C 18.5683 -19.8555
5 C1z C 18.5683 -18.4984
6 C1x C 17.3933 -17.8199
7 C1x C 19.7436 -20.5338
8 C1x C 20.9186 -19.8555
9 C1y C 20.9186 -18.4984
10 C1y C 19.7436 -17.8199
11 C1y C 22.0938 -17.8199
12 C1z C 22.0938 -16.4632
13 C1x C 20.9186 -15.7848
14 C1x C 19.7436 -16.4632
15 C1x C 24.4440 -17.8199
16 C1y C 24.4440 -16.4632
17 C1z C 23.2689 -15.7848
18 C1a C 22.1208 -15.1063
19 C1a C 18.5653 -17.1025
20 O5x O 15.0183 -20.5484
21 C5a C 23.2685 -14.3619
22 O5a O 22.0728 -13.6720
23 C1a C 24.4896 -13.6565
24 O2x O 24.4717 -15.0595
25 O2x O 25.8669 -16.4548
26 C1z C 25.8669 -15.0595
27 C8y C 26.8535 -14.0730
28 C1a C 27.1560 -15.5934
29 O2x O 28.2616 -14.2962
30 C8x C 28.9090 -13.0260
31 C8x C 27.9011 -12.0178
32 C8x C 26.6307 -12.6648
BOND 37
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 5 19 1 #Up
23 2 20 2
24 17 21 1 #Up
25 21 22 2
26 21 23 1
27 17 24 1 #Down
28 16 25 1 #Down
29 24 26 1
30 25 26 1
31 26 27 1
32 26 28 1
33 27 29 1
34 29 30 1
35 30 31 2
36 31 32 1
37 27 32 2
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