Molecule

ID:72610

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₄O₆
Molecular Mass
430.53386
Exact Mass
430.23553881
Charge
0
InChI
InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1
InChIKey
VOVIALXJUBGFJZ-VXKMTNQYSA-N
Canonic Smiles
CCC[C@@H]1O[C@H]2[C@](O1)(C(=O)CO)[C@@]1([C@@H](C2)[C@@H]2CCC3=CC(=O)C=C[C@@]3([C@H]2[C@H](C1)O)C)C
Isomeric Smiles
C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@H]2[C@H](C[C@]2([C@H]1C[C@@H]1[C@]2(O[C@@H](O1)CCC)C(=O)CO)C)O)C
Calculated Properties
JChem
Acid pKa
13.743137
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.73389
LogD (pH = 7.4)
2.7338898
Log P
2.73389
Molar Refractivity
116.1098
Polarizability
45.44829
Polar Surface Area
93.06
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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