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tirucallane

PropertiesImage
MNX_IDMNXM161666 Image of MNXM161666
referencechebi:73301
formulaC30H54
global charge0
mol weight414.762
InChIKeyZQIOPEXWVBIZAV-RSKDDJKESA-N
InChIInChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-30(8)25-13-14-26-27(4,5)17-10-18-28(26,6)24(25)16-20-29(23,30)7/h21-26H,9-20H2,1-8H3/t22-,23-,24-,25+,26-,28+,29-,30+/m0/s1
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3CC[C@@]12C
MNX internals
InChI (mnx)InChI=1/C30H54/c1-21(2)11-9-12-22(3)23-15-19-30(8)25-13-14-26-27(4,5)17-10-18-28(26,6)24(25)16-20-29(23,30)7/h21-26H,9-20H2,1-8H3/t22-,23-,24-,25+,26-,28+,29-,30+/m0/s1 Image of MNXM161666
SMILES (mnx)[CH3:1][CH:21]([CH3:2])[CH2:11][CH2:9][CH2:12][C@H:22]([CH3:3])[C@@H:23]1[CH2:15][CH2:19][C@:30]2([CH3:8])[C@@H:25]3[CH2:13][CH2:14][C@H:26]4[C:27]([CH3:4])([CH3:5])[CH2:17][CH2:10][CH2:18][C@:28]4([CH3:6])[C@H:24]3[CH2:16][CH2:20][C@@:29]12[CH3:7]
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:73301
chebi:73301
ZQIOPEXWVBIZAV-RSKDDJKESA-N
tirucallane
(13alpha,14beta,17alpha,20S)-lanostane