COMPOUND: C15440
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Entry
C15440 Compound
Name
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate
Formula
C24H30O6
Exact mass
414.2042
Mol weight
414.4914
Structure
Mol file
KCF file
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Other DBs
PubChem:
17396437
ChEBI:
79939
NIKKAJI:
J131.264B
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KCF data
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ATOM 30
1 C1y C 30.5432 -20.2933
2 C1y C 29.3705 -20.9668
3 C1z C 30.5491 -18.9465
4 C1x C 32.8709 -20.3226
5 C1y C 28.2036 -20.2760
6 C1x C 29.3705 -22.3196
7 C1x C 29.3937 -18.2612
8 C1y C 31.7278 -18.2845
9 C1a C 30.5432 -17.5936
10 C1x C 32.8890 -18.9753
11 C8y C 27.0250 -20.9553
12 C1x C 28.1454 -18.9288
13 C1y C 28.1918 -22.9874
14 C8y C 27.0192 -22.3080
15 C8x C 25.8521 -20.2760
16 C8x C 25.8521 -22.9815
17 C8x C 24.6157 -20.9553
18 C8y C 24.6095 -22.3080
19 O7a O 23.4184 -23.0139
20 O7a O 28.1855 -24.3598
21 O7a O 31.6756 -16.8705
22 C7a C 22.2289 -22.3452
23 C1a C 21.0542 -23.0414
24 O6a O 22.2824 -20.9308
25 C7a C 26.9884 -25.0439
26 C1a C 25.8097 -24.3563
27 O6a O 27.0517 -26.4595
28 C7a C 32.8880 -16.1705
29 C1a C 34.1092 -16.8755
30 O6a O 32.8881 -14.7701
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 #Up
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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