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Penitrem B

PropertiesImage
MNX_IDMNXM1100368 Image of MNXM1100368
referencechebi:138831
formulaC37H45NO5
global charge0
mol weight583.769
InChIKeyCRPJNVUYZRFGAK-WKAGVDCZSA-N
InChIInChI=1S/C37H45NO5/c1-16(2)29-28(39)32-37(43-32)23(41-29)11-12-34(6)35(7)20(10-13-36(34,37)40)30-27-26-22(38-31(27)35)9-8-18-14-17(3)19-15-21(25(19)24(18)26)33(4,5)42-30/h8-9,19-21,23,25,28-30,32,38-40H,1,3,10-15H2,2,4-7H3/t19-,20+,21+,23+,25+,28+,29-,30+,32-,34-,35-,36+,37+/m1/s1
SMILESC=C1CC2=CC=C3NC4=C5C3=C2[C@H]2[C@@H]1C[C@@H]2C(C)(C)O[C@H]5[C@@H]1CC[C@@]2(O)[C@@]35O[C@@H]3[C@@H](O)[C@@H](C(=C)C)O[C@H]5CC[C@]2(C)[C@@]41C
MNX internals
InChI (mnx)InChI=1/C37H45NO5/c1-16(2)29-28(39)32-37(43-32)23(41-29)11-12-34(6)35(7)20(10-13-36(34,37)40)30-27-26-22(38-31(27)35)9-8-18-14-17(3)19-15-21(25(19)24(18)26)33(4,5)42-30/h8-9,19-21,23,25,28-30,32,38-40H,1,3,10-15H2,2,4-7H3/t19-,20+,21+,23+,25+,28+,29-,30+,32-,34-,35-,36+,37+/m1/s1 Image of MNXM1100368
SMILES (mnx)[CH2:1]=[C:16]([CH3:2])[C@@H:29]1[C@H:28]([OH:39])[C@@H:32]2[C@:37]3([C@H:23]([CH2:11][CH2:12][C@:34]4([CH3:6])[C@:35]5([CH3:7])[C@@H:20]([CH2:10][CH2:13][C@:36]43[OH:40])[C@H:30]3[C:27]4=[C:31]5[NH:38][C:22]5=[C:26]4[C:24]4=[C:18]([CH:8]=[CH:9]5)[CH2:14][C:17](=[CH2:3])[C@H:19]5[CH2:15][C@@H:21]([C@H:25]54)[C:33]([CH3:4])([CH3:5])[O:42]3)[O:41]1)[O:43]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

seed.compound:cpd31306
seedM:cpd31306
CHEBI:138831
chebi:138831
kegg.compound:C20731
keggC:C20731
CRPJNVUYZRFGAK-WKAGVDCZSA-N 		Penitrem B
hmdb:HMDB0256239
CRPJNVUYZRFGAK-UHFFFAOYSA-N 		Penitrem B
15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0²,¹⁶.0⁵,¹⁵.0⁶,⁸.0⁶,¹².0¹⁷,³¹.0¹⁹,³⁰.0²²,²⁹.0²⁵,²⁸]tritriaconta-17(31),19(30),20,22(29)-tetraene-5,9-diol

keggC:M_C20731
seedM:M_cpd31306 		secondary/obsolete/fantasy identifier