Marvin 08021011332D 50 55 0 0 1 0 999 V2000 8.6116 -6.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6085 -7.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3260 -8.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0388 -7.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8686 -7.9711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3048 -7.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7489 -6.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3262 -6.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0388 -6.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7577 -5.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3262 -5.7492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0409 -5.3380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0419 -4.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3299 -4.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6154 -4.5143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6126 -5.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9000 -4.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1828 -4.5107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7594 -4.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7556 -4.9270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9021 -3.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3616 -4.5076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8661 -3.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8787 -5.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0898 -4.9314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0862 -4.1085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3761 -3.7026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6646 -4.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3831 -5.3480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6666 -4.9392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0564 -5.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3958 -6.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2155 -6.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0946 -5.7622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3720 -4.5246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1112 -3.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9476 -3.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3738 -2.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6563 -2.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7790 -5.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3698 -5.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6040 -5.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6563 -1.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9418 -2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6078 -6.1626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9726 -8.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2581 -7.6536 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5436 -8.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6756 -6.9379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8406 -6.9379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 1 2 2 0 0 0 0 8 1 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 7 9 1 0 0 0 0 15 17 1 1 0 0 0 8 9 2 0 0 0 0 17 18 1 0 0 0 0 3 4 2 0 0 0 0 13 19 1 0 0 0 0 9 4 1 0 0 0 0 12 20 1 1 0 0 0 17 21 2 0 0 0 0 8 11 1 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 26 1 0 0 0 0 25 24 1 0 0 0 0 24 22 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 29 1 0 0 0 0 25 34 1 6 0 0 0 29 35 1 1 0 0 0 23 36 2 0 0 0 0 28 37 2 0 0 0 0 27 38 1 6 0 0 0 38 39 1 0 0 0 0 22 40 1 1 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 39 43 1 0 0 0 0 44 39 1 0 0 0 0 11 45 1 6 0 0 0 47 46 1 0 0 0 0 48 47 1 0 0 0 0 47 49 2 0 0 0 0 47 50 2 0 0 0 0 M END > CHEBI:31487 > dihydro-alpha-ergocryptine mesylate > The methanesulfonic acid salt of dihydro-α-ergocryptine. > 3 > dihydro-alpha-ergocryptine methanesulfonate; Dihydro-alpha-ergocryptine mesylate; 9,10alpha-Dihydro-12'-hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione monomethanesulphonate; 9,10-dihydro-alpha-ergocryptine methanesulfonate; 9,10-dihydro-alpha-ergocryptine mesylate > (10alphaH)-12'-hydroxy-5'alpha-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman methanesulfonate > C32H43N5O5.CH4O3S; C33H47N5O8S > 673.82000 > 673.31453 > 0 > CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C > InChI=1S/C32H43N5O5.CH4O3S/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);1H3,(H,2,3,4)/t20-,22-,24-,25+,26+,31-,32+;/m1./s1 > TZGKQIBPZOZAKF-PJLVGBPESA-N > 3894872 > 14271-05-7 > 14271-05-7 > C13167 $$$$