- 3 of 7 defined stereocentres
(2'beta,5xi,5'beta,8xi,11'xi,12'beta)-5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman methanesulfonate (1:1)
O=S(=O)(O)C.O=C3N1CCCC1[C@@]2(O)O[C@@](C(=O)N2[C@@H]3Cc4ccccc4)(NC(=O)C7CC8c5cccc6c5c(cn6)CC8N(C)C7)C(C)C
InChI=1S/C35H41N5O5.CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);1H3,(H,2,3,4)/t23?,25?,27?,28-,29?,34+,35-;/m1./s1
SPXACGZWWVIDGR-QXHKBDEFSA-N
CSID:8007357, http://www.chemspider.com/Chemical-Structure.8007357.html (accessed 22:01, Apr 18, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
No predicted properties have been calculated for this compound.
Click to predict properties on the Chemicalize site
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