5989-77-5
DIHYDROERGOTAMINE TARTRATE
Name
DIHYDROERGOTAMINE TARTRATE
Formula
2 C33 H37 N5 O5 . C4 H6 O6
MolWeight
1317.46
1Identification
【Name】
DIHYDROERGOTAMINE TARTRATE
【CAS】
【MDL】
MFCD01741301
【English Synonyms】
【Formula】
2 C33 H37 N5 O5 . C4 H6 O6
【MolWeight】
1317.46
【Inchi】
InChI=1S/2C33H37N5O5.C4H6O6/c2*1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h2*3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t2*21-,23-,25-,26+,27+,32-,33+;/m11./s1
【InChIKey】
InChIKey=AYYQJUDESMECLY-BSOFEWDOSA-N
【SMILES】
C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)Cc4ccccc4)NC(=O)[C@@H]5C[C@@H]6c7cccc8c7c(c[nH]8)C[C@H]6N(C5)C.C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)Cc4ccccc4)NC(=O)[C@@H]5C[C@@H]6c7cccc8c7c(c[nH]8)C[C@H]6N(C5)C.C(C(C(=O)O)O)(C(=O)O)O
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:3
H bond acceptor:10
XLogP3:2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
DIHYDROERGOTAMINE TARTRATE.cml
Quick Release
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