Molecule

ID:131173

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈O₈
Molecular Mass
408.44222
Exact Mass
408.17841786
Charge
0
InChI
InChI=1S/C21H28O8/c1-11-6-7-20(9-25-12(2)22)15(8-11)29-18-16(27-13(3)23)17(28-14(4)24)19(20,5)21(18)10-26-21/h8,15-18H,6-7,9-10H2,1-5H3/t15-,16-,17-,18-,19?,20-,21?/m1/s1
InChIKey
YWQOKOBRSAAKTG-FWZBCBKNSA-N
Canonic Smiles
CC(=O)OC[C@]12CCC(=C[C@H]1O[C@H]1C3(C2(C)[C@H](OC(=O)C)[C@H]1OC(=O)C)CO3)C
Isomeric Smiles
CC1=C[C@@H]2[C@](CC1)(C1([C@@H]([C@H]([C@H](C31CO3)O2)OC(=O)C)OC(=O)C)C)COC(=O)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.818125
LogD (pH = 7.4)
0.818125
Log P
0.818125
Molar Refractivity
98.2512
Polarizability
40.07462
Polar Surface Area
100.66
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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