COMPOUND: C15313
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Entry
C15313 Compound
Name
3,17beta-Diacetoxyestra-1,3,5(10)-trien-6-one;
3,17beta-Dihydroxyestra-1,3,5(10)-trien-6-one diacetate;
6-Oxo-17beta-estradiol diacetate
Formula
C22H26O5
Exact mass
370.178
Mol weight
370.4388
Structure
Mol file
KCF file
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Other DBs
PubChem:
17396310
ChEBI:
79815
NIKKAJI:
J131.325H
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KCF data
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ATOM 27
1 C1y C 28.2332 -19.3833
2 C1y C 27.0605 -20.0568
3 C1z C 28.2391 -18.0365
4 C1x C 30.5609 -19.4126
5 C1y C 25.8936 -19.3660
6 C1x C 27.0605 -21.4096
7 C1x C 27.0837 -17.3512
8 C1y C 29.4178 -17.3745
9 C1a C 28.2332 -16.6836
10 C1x C 30.5790 -18.0653
11 C8y C 24.7150 -20.0453
12 C1x C 25.9054 -18.0188
13 C5x C 25.8818 -22.0774
14 C8y C 24.7092 -21.3980
15 C8x C 23.5421 -19.3660
16 C8x C 23.5421 -22.0715
17 C8x C 22.3057 -20.0453
18 C8y C 22.2995 -21.3980
19 O5x O 25.8755 -23.4498
20 O7a O 21.1084 -22.1040
21 O7a O 29.3656 -15.9605
22 C7a C 30.5780 -15.2605
23 C1a C 31.7992 -15.9656
24 C7a C 19.9189 -21.4352
25 C1a C 18.7443 -22.1315
26 O6a O 19.9724 -20.0208
27 O6a O 30.5781 -13.8601
BOND 30
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 1
7 3 8 1
8 3 9 1 #Up
9 4 10 1
10 5 11 1
11 5 12 1
12 6 13 1
13 11 14 2
14 11 15 1
15 14 16 1
16 15 17 2
17 16 18 2
18 7 12 1
19 8 10 1
20 13 14 1
21 17 18 1
22 13 19 2
23 18 20 1
24 8 21 1 #Up
25 21 22 1
26 22 23 1
27 20 24 1
28 24 25 1
29 24 26 2
30 22 27 2
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