COMPOUND: C15095
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Entry
C15095 Compound
Name
Coumestrol diacetate;
3,9-Diacetoxy-6H-benzofuro[3,2-c][1]benzopyran-6-one
Formula
C19H12O7
Exact mass
352.0583
Mol weight
352.2944
Structure
Mol file
KCF file
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Other DBs
CAS:
35826-57-4
PubChem:
17396092
ChEBI:
79614
NIKKAJI:
J2.792.629K
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KCF data
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ATOM 26
1 C8y C 15.6800 -8.8900
2 C8y C 14.4900 -9.5900
3 C8y C 16.7300 -9.8700
4 C8y C 15.6800 -7.4900
5 C8y C 13.3000 -8.8900
6 O2x O 14.8400 -10.9900
7 C8y C 16.1000 -11.1300
8 C8x C 18.1300 -9.7300
9 O7x O 14.5600 -6.7900
10 O6a O 16.8700 -6.8600
11 C8y C 13.3000 -7.4900
12 C8x C 12.1100 -9.5900
13 C8x C 16.9400 -12.2500
14 C8x C 18.9000 -10.9200
15 C8x C 12.1100 -6.7900
16 C8x C 10.9200 -8.8900
17 C8y C 18.3400 -12.1100
18 C8y C 10.9200 -7.4900
19 O7a O 19.1800 -13.2300
20 O7a O 9.7300 -6.7900
21 C7a C 8.6100 -7.4900
22 C1a C 7.4200 -6.7900
23 O6a O 8.6100 -8.8900
24 C7a C 20.5800 -13.0900
25 C1a C 21.4200 -14.2100
26 O6a O 21.1400 -11.8300
BOND 29
1 1 2 2
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 2
7 3 8 1
8 4 9 1
9 4 10 2
10 5 11 2
11 5 12 1
12 7 13 1
13 8 14 2
14 11 15 1
15 12 16 2
16 13 17 2
17 15 18 2
18 17 19 1
19 18 20 1
20 6 7 1
21 9 11 1
22 14 17 1
23 16 18 1
24 20 21 1
25 21 22 1
26 21 23 2
27 19 24 1
28 24 25 1
29 24 26 2
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