COMPOUND: C15030
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Entry
C15030 Compound
Name
3,6-Dimethoxyestra-1,3,5(10),6,8-pentaene-17beta-carboxylic acid methyl ester
Formula
C22H26O4
Exact mass
354.1831
Mol weight
354.4394
Structure
Mol file
KCF file
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Other DBs
PubChem:
17396027
ChEBI:
79552
NIKKAJI:
J2.791.708I
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KCF data
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ATOM 26
1 C1y C 23.8932 -16.2333
2 C8y C 22.7205 -16.9068
3 C1z C 23.8991 -14.8865
4 C1x C 26.2209 -16.2626
5 C8y C 21.5536 -16.2160
6 C8x C 22.7205 -18.2596
7 C1x C 22.7437 -14.2012
8 C1y C 25.0778 -14.2245
9 C1a C 23.8932 -13.5336
10 C1x C 26.2390 -14.9153
11 C8y C 20.3750 -16.8953
12 C1x C 21.4954 -14.8688
13 C8y C 21.5418 -18.9274
14 C8y C 20.3692 -18.2480
15 C8x C 19.2021 -16.2160
16 C8x C 19.2021 -18.9215
17 C8x C 17.9657 -16.8953
18 C8y C 17.9595 -18.2480
19 C7a C 25.0778 -12.8245
20 O7a O 26.2829 -12.1285
21 O6a O 23.8457 -12.1133
22 O2a O 16.7684 -18.9540
23 O2a O 21.5355 -20.2998
24 C1a C 15.5789 -18.2852
25 C1a C 20.3384 -20.9838
26 C1a C 27.4627 -12.8095
BOND 29
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 2
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 2
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 8 19 1 #Up
23 19 20 1
24 19 21 2
25 18 22 1
26 13 23 1
27 22 24 1
28 23 25 1
29 20 26 1
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