Search MNXref
 Feedback

dihydro-alpha-ergocryptine

PropertiesImage
MNX_IDMNXM104548 Image of MNXM104548
referencechebi:59919
formulaC32H43N5O5
global charge0
mol weight577.726
InChIKeyPBUNVLRHZGSROC-VTIMJTGVSA-N
InChIInChI=1S/C32H43N5O5/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/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20-,22-,24-,25+,26+,31-,32+/m1/s1
SMILESCC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4C5=C6C(=CNC6=CC=C5)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
MNX internals
InChI (mnx)InChI=1/C32H43N5O5/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/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20-,22-,24-,25+,26+,31-,32+/m1/s1 Image of MNXM104548
SMILES (mnx)[CH3:1][CH:17]([CH3:2])[CH2:12][C@H:25]1[C:29](=[O:39])[N:36]2[CH2:11][CH2:7][CH2:10][C@H:26]2[C@@:32]2([OH:41])[N:37]1[C:30](=[O:40])[C@:31]([CH:18]([CH3:3])[CH3:4])([N:34]=[C:28]([C@@H:20]1[CH2:13][C@@H:22]3[C:21]4=[C:27]5[C:19](=[CH:15][NH:33][C:23]5=[CH:9][CH:6]=[CH:8]4)[CH2:14][C@H:24]3[N:35]([CH3:5])[CH2:16]1)[OH:38])[O:42]2
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:59919
chebi:59919
PBUNVLRHZGSROC-VTIMJTGVSA-N 		dihydro-alpha-ergocryptine
(10alphaH)-12'-hydroxy-5'alpha-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman
12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)-9,10alpha-dihydroergotaman-3',6',18-trione
9,10-dihydro-alpha-ergocryptine
alpha-dihydroergocryptine

kegg.drug:D07835
keggD:D07835
PBUNVLRHZGSROC-VTIMJTGVSA-N 		Dihydroergocryptine
hmdb:HMDB0251310
PBUNVLRHZGSROC-UHFFFAOYSA-N 		Dihydroergocryptine
Almirid
Cripar
Dihydroergocryptine mesylate
Dihydroergocryptine monomesylate
Dihydroergokryptine mesylate
Dihydroergokryptine monomesylate
Mesylate, dihydroergocryptine
Mesylate, dihydroergokryptine
Monomesylate, dihydroergocryptine
Monomesylate, dihydroergokryptine
N-[2-Hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0,]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0,.0,]hexadeca-1(16),9,12,14-tetraene-4-carboximidate
N-[2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide
N-[2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide

keggD:M_D07835 		secondary/obsolete/fantasy identifier