Molecule

ID:132031

General Information
Structure
MolImage
Molecular Formula
C₃₄H₃₆O₇
Molecular Mass
556.64544
Exact Mass
556.24610349
Charge
0
InChI
InChI=1S/C34H36O7/c1-19-17-33-20(2)15-25-26(32(25,3)4)24(28(33)36)16-23(18-40-30(37)21-11-7-5-8-12-21)27(35)34(33,39)29(19)41-31(38)22-13-9-6-10-14-22/h5-14,16-17,20,24-27,29,35,39H,15,18H2,1-4H3/t20-,24-,25-,26+,27-,29+,33+,34-/m1/s1
InChIKey
GIMKEHNOTHXONN-FPDOQXLYSA-N
Canonic Smiles
O=C(c1ccccc1)OCC1=C[C@@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@]([C@@H]1O)(O)[C@@H](OC(=O)c1ccccc1)C(=C3)C)C2=O)C
Isomeric Smiles
C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@H]2C=C([C@H]([C@@]3([C@@]1(C2=O)C=C([C@@H]3OC(=O)c1ccccc1)C)O)O)COC(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.126083
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
5.2832675
LogD (pH = 7.4)
5.2832594
Log P
5.2832675
Molar Refractivity
153.6709
Polarizability
59.83229
Polar Surface Area
110.13
Rotatable Bonds
7
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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