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465-92-9
MARRUBIIN
Name
MARRUBIIN
Formula
C20 H28 O4
MolWeight
332.437
1Identification
【Name】
MARRUBIIN
【CAS】
【MDL】
MFCD08461003
【English Synonyms】
【Formula】
C20 H28 O4
【MolWeight】
332.437
【Inchi】
InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16+,18+,19+,20-/m1/s1
【InChIKey】
InChIKey=HQLLRHCTVDVUJB-OBHOOXMTSA-N
【SMILES】
C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@]1(CCc4ccoc4)O)C)(C(=O)O2)C
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:4
XLogP3:4.0
Bulk/Fine:FB
3Material Safety Data Sheet(MSDS)
4CML File
MARRUBIIN.cml
Quick Release
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