COMPOUND: C14645
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Entry
C14645 Compound
Name
Estradiol-17-phenylpropionate;
Estra-1,3,5(10)-triene-3,17beta-diol 17-benzenepropionate
Formula
C27H32O3
Exact mass
404.2351
Mol weight
404.5412
Structure
Mol file
KCF file
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Other DBs
CAS:
26443-03-8
PubChem:
17395645
ChEBI:
34746
NIKKAJI:
J248.942B
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KCF data
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ATOM 30
1 C8x C 21.0980 -20.9999
2 C8y C 21.0980 -22.3602
3 C8x C 22.2759 -23.0402
4 C8y C 23.4538 -22.3602
5 C8y C 23.4538 -20.9999
6 C8x C 22.2759 -20.3199
7 C1x C 24.6318 -23.0402
8 C1x C 25.8097 -22.3602
9 C1y C 25.8097 -20.9999
10 C1y C 24.6318 -20.3199
11 C1y C 26.9877 -20.3199
12 C1z C 26.9877 -18.9598
13 C1x C 25.8097 -18.2798
14 C1x C 24.6318 -18.9598
15 C1x C 29.3434 -20.3199
16 C1x C 29.3434 -18.9598
17 C1y C 28.1655 -18.2798
18 C1a C 27.0147 -17.5997
19 O7a O 28.1707 -16.9196
20 O1a O 19.8783 -23.0647
21 C7a C 29.3539 -16.2426
22 C1b C 30.5445 -16.9364
23 O6a O 29.3595 -14.8403
24 C1b C 31.7396 -16.2526
25 C8y C 32.9217 -16.9413
26 C8x C 32.9161 -18.3399
27 C8x C 34.1258 -19.0447
28 C8x C 35.3410 -18.3495
29 C8x C 35.3465 -16.9509
30 C8x C 34.1369 -16.2461
BOND 34
1 1 2 1
2 2 3 2
3 3 4 1
4 4 5 2
5 5 6 1
6 1 6 2
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 17 19 1 #Up
23 2 20 1
24 19 21 1
25 21 22 1
26 21 23 2
27 22 24 1
28 24 25 1
29 25 26 2
30 26 27 1
31 27 28 2
32 28 29 1
33 29 30 2
34 25 30 1
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