COMPOUND: C13167
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Entry
C13167 Compound
Name
Dihydro-alpha-ergocryptine mesylate;
9,10alpha-Dihydro-12'-hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione monomethanesulphonate
Formula
C32H43N5O5. CH4SO3
Exact mass
673.3145
Mol weight
673.82
Structure
Mol file
KCF file
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CAS:
14271-05-7
PubChem:
585231
ChEBI:
31487
NIKKAJI:
J220.476B
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KCF data
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ATOM 47
1 C1z C 21.1205 -15.1100
2 N1y N 21.1205 -16.3864
3 C1y C 22.2146 -14.4262
4 O2x O 19.9809 -14.4262
5 O1a O 21.0750 -13.3081
6 C1y C 22.2146 -17.0244
7 C5x C 18.8412 -16.3864
8 N1y N 23.3542 -15.1100
9 C1x C 22.2146 -13.1497
10 C1z C 18.8412 -15.1100
11 C5x C 23.3542 -16.3407
12 O5x O 17.9752 -17.2524
13 C1x C 24.4027 -14.4718
14 C1x C 24.4027 -13.1497
15 N1b N 17.2457 -14.3806
16 C1c C 18.8412 -12.6685
17 O5x O 24.4027 -17.0244
18 C5a C 15.7870 -15.0643
19 C1y C 15.7870 -16.3864
20 O5a O 14.6475 -14.4262
21 C1x C 14.6475 -17.0244
22 C1x C 16.8811 -17.0244
23 C1y C 14.6475 -18.3009
24 N1y N 16.8811 -18.3009
25 C8y C 13.5534 -18.8935
26 C1y C 15.7870 -18.9391
27 C1a C 18.0207 -18.9391
28 C8y C 13.5534 -20.2155
29 C8x C 12.4593 -18.3009
30 C1x C 15.7870 -20.2155
31 C8y C 14.6475 -20.8537
32 C8y C 12.4593 -20.8537
33 C8x C 11.3653 -18.8935
34 C8x C 14.6475 -22.1301
35 N4x N 12.4593 -22.1301
36 C8x C 11.3653 -20.2155
37 C1a C 20.0265 -11.9848
38 C1a C 17.7016 -11.9848
39 C1b C 22.2230 -18.4096
40 C1c C 23.4146 -19.0884
41 C1a C 24.5878 -18.4020
42 C1a C 23.4234 -20.5093
43 S4a S 30.8827 -17.1572
44 C1a C 29.5116 -17.1572
45 O1d O 32.2538 -17.1572
46 O1d O 30.8827 -15.7862
47 O1d O 30.8827 -18.5283
BOND 52
1 4 10 1
2 6 11 1
3 7 12 2
4 8 13 1
5 9 14 1
6 10 15 1
7 10 16 1 #Up
8 11 17 2
9 15 18 1
10 19 18 1 #Up
11 18 20 2
12 19 21 1
13 19 22 1
14 21 23 1
15 22 24 1
16 23 25 1
17 23 26 1
18 24 27 1
19 25 28 1
20 25 29 2
21 26 30 1
22 28 31 1
23 28 32 2
24 29 33 1
25 31 34 2
26 32 35 1
27 32 36 1
28 7 10 1
29 8 11 1
30 13 14 1
31 24 26 1
32 30 31 1
33 33 36 2
34 34 35 1
35 16 37 1
36 16 38 1
37 1 2 1
38 1 3 1
39 1 4 1
40 1 5 1 #Down
41 2 6 1
42 2 7 1
43 3 8 1
44 3 9 1
45 6 39 1 #Down
46 39 40 1
47 40 41 1
48 40 42 1
49 43 44 1
50 43 45 1
51 43 46 2
52 43 47 2
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