54928-05-1
PHYTOLACCINIC ACID
Name
PHYTOLACCINIC ACID
Formula
C31 H48 O6
MolWeight
516.714
1Identification
【Name】
PHYTOLACCINIC ACID
【CAS】
【MDL】
MFCD02259455
【English Synonyms】
【Formula】
C31 H48 O6
【MolWeight】
516.714
【Inchi】
InChI=1S/C31H48O6/c1-26(25(36)37-6)13-15-31(24(34)35)16-14-29(4)19(20(31)17-26)7-8-22-27(2)11-10-23(33)28(3,18-32)21(27)9-12-30(22,29)5/h7,20-23,32-33H,8-18H2,1-6H3,(H,34,35)/t20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1
【InChIKey】
InChIKey=YAGYBNOEVSEGSL-HGDAMUQJSA-N
【SMILES】
C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:3
H bond acceptor:6
XLogP3:6.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
PHYTOLACCINIC ACID.cml
Quick Release
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