COMPOUND: C15382
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Entry
C15382 Compound
Name
Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate
Formula
C24H30O6
Exact mass
414.2042
Mol weight
414.4914
Structure
Mol file
KCF file
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PubChem:
17396379
ChEBI:
79883
NIKKAJI:
J130.682K
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KCF data
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ATOM 30
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 C1y 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 O7a O 21.1084 -22.1040
20 O7a O 25.8755 -23.4498
21 O7a O 29.4356 -15.9605
22 C7a C 19.9189 -21.4352
23 C1a C 18.7443 -22.1315
24 O6a O 19.9724 -20.0208
25 C7a C 24.6784 -24.1338
26 C1a C 23.4997 -23.4463
27 O6a O 24.7417 -25.5495
28 C7a C 30.6828 -15.2607
29 C1a C 31.8692 -15.9655
30 O6a O 30.6302 -13.8606
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 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 18 19 1
23 13 20 1 #Down
24 8 21 1 #Up
25 19 22 1
26 22 23 1
27 22 24 2
28 20 25 1
29 25 26 1
30 25 27 2
31 21 28 1
32 28 29 1
33 28 30 2
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