84849-10-5
GRAYANOTOXANE-3,5,6,10,14,16-HEXOL, 14-PENTANOATE, (3-BETA,6-BETA,14R)-
NameGRAYANOTOXANE-3,5,6,10,14,16-HEXOL, 14-PENTANOATE, (3-BETA,6-BETA,14R)-
1Identification
【Name】
GRAYANOTOXANE-3,5,6,10,14,16-HEXOL, 14-PENTANOATE, (3-BETA,6-BETA,14R)-
【CAS】
【MDL】
MFCD01714967
【English Synonyms】
【Formula】
C25 H42 O7
【MolWeight】
454.6
【Inchi】
InChI=1S/C25H42O7/c1-6-7-8-19(28)32-20-14-9-10-15-23(5,30)16-11-17(26)21(2,3)25(16,31)18(27)12-24(15,20)13-22(14,4)29/h14-18,20,26-27,29-31H,6-13H2,1-5H3/t14-,15+,16+,17+,18-,20-,22-,23-,24+,25+/m1/s1
【InChIKey】
InChIKey=VBPODEAYFUFNNY-WHGPMDMASA-N
【SMILES】
CCCCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O
【MOL File】
GRAYANOTOXANE-3,5,6,….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:5
H bond acceptor:7
XLogP3:1.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
GRAYANOTOXANE-3,5,6,10,14,16-HEXOL, 14-PENTANOATE, (3-BETA,6-BETA,14R)-.cml