COMPOUND: C14994
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Entry
C14994 Compound
Name
3-Methoxy-16-octylestra-1,3,5(10)-triene-16beta,17beta-diol
Formula
C27H42O3
Exact mass
414.3134
Mol weight
414.6206
Structure
Mol file
KCF file
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Other DBs
PubChem:
17395991
ChEBI:
79517
NIKKAJI:
J2.791.492F
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KCF data
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ATOM 30
1 C1y C 24.4873 -16.5606
2 C1y C 23.3060 -17.2390
3 C1z C 24.4931 -15.2040
4 C1x C 26.8321 -16.5898
5 C1y C 22.1306 -16.5430
6 C1x C 23.3060 -18.6014
7 C1x C 23.3294 -14.5139
8 C1y C 25.6801 -14.5373
9 C1a C 24.4873 -13.8414
10 C1z C 26.7798 -15.2331
11 C8y C 20.9436 -17.2273
12 C1x C 22.1423 -15.1863
13 C1x C 22.1189 -19.2739
14 O1a O 25.6744 -13.1690
15 C8y C 20.9378 -18.5897
16 C8x C 19.7624 -16.5430
17 C8x C 19.7624 -19.2680
18 C8x C 18.5170 -17.2273
19 C8y C 18.5811 -18.5897
20 O2a O 17.3940 -19.2680
21 C1a C 16.1515 -18.5432
22 O1a O 27.4798 -14.0207
23 C1b C 28.0224 -15.9600
24 C1b C 29.2349 -15.2600
25 C1b C 30.4473 -15.9600
26 C1b C 31.6597 -15.2600
27 C1b C 32.8722 -15.9600
28 C1b C 34.0846 -15.2600
29 C1b C 35.2970 -15.9600
30 C1a C 36.5095 -15.2600
BOND 33
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 8 14 1 #Up
14 11 15 2
15 11 16 1
16 15 17 1
17 16 18 2
18 17 19 2
19 19 20 1
20 7 12 1
21 8 10 1
22 13 15 1
23 18 19 1
24 20 21 1
25 10 22 1 #Up
26 10 23 1 #Down
27 23 24 1
28 24 25 1
29 25 26 1
30 26 27 1
31 27 28 1
32 28 29 1
33 29 30 1
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