Molecule

ID:133756

General Information
Structure
MolImage
Molecular Formula
C₃₇H₄₀O₉
Molecular Mass
628.7081
Exact Mass
628.26723286
Charge
0
InChI
InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-29(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)11-22(3)32(34)40)20-43-31(39)15-25-12-27(38)16-28(13-25)42-5/h6-14,16,23,29-30,33,38,41H,1,15,17-20H2,2-5H3/t23-,29?,30-,33-,34-,35-,36-,37-/m1/s1
InChIKey
IKYCZSUNGFRBJS-PMIKMUNESA-N
Canonic Smiles
COc1cc(CC(=O)OCC2=CC3[C@H]4O[C@]5(O[C@]3([C@H]3[C@@](C2)(O)C(=O)C(=C3)C)[C@@H](C[C@@]4(O5)C(=C)C)C)Cc2ccccc2)cc(c1)O
Isomeric Smiles
C[C@@H]1C[C@]2([C@H]3C4[C@]1([C@@H]1C=C(C(=O)[C@]1(CC(=C4)COC(=O)Cc1cc(cc(c1)OC)O)O)C)O[C@](O3)(O2)Cc1ccccc1)C(=C)C
Calculated Properties
JChem
Acid pKa
9.390471
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
5.588817
LogD (pH = 7.4)
5.5844836
Log P
5.588873
Molar Refractivity
170.105
Polarizability
66.35148
Polar Surface Area
120.75
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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