27215-14-1
NEOANDROGRAPHOLIDE
1Identification
【Name】
NEOANDROGRAPHOLIDE
【CAS】
【MDL】
MFCD07779130
【English Synonyms】
3-[2-[(4AS,5R,8AS)-5,8A-DIMETHYL-2-METHYLIDENE-5-[[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYMETHYL]-3,4,4A,6,7,8-HEXAHYDRO-1H-NAPHTHALEN-1-YL]ETHYL]-5H-FURAN-2-ONE
【Formula】
C26 H40 O8
【MolWeight】
480.594
【Inchi】
InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19-,20-,21+,22-,24-,25+,26+/m1/s1
【InChIKey】
InChIKey=YGCYRQKJYWQXHG-RDNQFMDVSA-N
【SMILES】
C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:4
H bond acceptor:8
XLogP3:2.0
Bulk/Fine:FB
3Material Safety Data Sheet(MSDS)
4CML File
NEOANDROGRAPHOLIDE.cml