Molecule
ID:132424
General Information
Molecular Formula
C₃₀H₄₄O₉
Molecular Mass
548.66496
Exact Mass
548.29853299
Charge
0
InChI
InChI=1S/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3
InChIKey
PMTSPAGBAFCORP-UHFFFAOYSA-N
Canonic Smiles
COC1C(O)C(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C=O)OC(C1O)C
Isomeric Smiles
CC1C(C(C(C(O1)OC1CCC2(C(C1)CCC1C2CCC2(C1(CCC2C1=CC(=O)OC1)O)C)C=O)O)OC)O
Calculated Properties
JChem
Acid pKa
7.182633
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
2.0107133
LogD (pH = 7.4)
1.5972767
Log P
2.0196319
Molar Refractivity
140.0532
Polarizability
56.244003
Polar Surface Area
131.75
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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