1802-12-6
PHYTOLACCAGENIN
Name
PHYTOLACCAGENIN
Formula
C31 H48 O7
MolWeight
532.713
1Identification
【Name】
PHYTOLACCAGENIN
【CAS】
【MDL】
MFCD09953799
【English Synonyms】
【Formula】
C31 H48 O7
【MolWeight】
532.713
【Inchi】
InChI=1S/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36)/t19-,20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1
【InChIKey】
InChIKey=CYJWWQALTIKOAG-FLORRLIPSA-N
【SMILES】
C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:4
H bond acceptor:7
XLogP3:5.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
PHYTOLACCAGENIN.cml
Quick Release
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