Molecule

ID:131422

General Information
Structure
MolImage
Molecular Formula
C₄₄H₇₀O₁₂
Molecular Mass
791.0194
Exact Mass
790.48672768
Charge
0
InChI
InChI=1S/C44H70O12/c1-26-19-36(55-44(21-26)40(48)50-24-32(54-44)22-41(6,49)25-45)28(3)9-10-31-12-16-43(53-31)17-13-35-39(56-43)37(47)30(5)38(52-35)34(46)20-29(4)33-23-42(15-11-27(33)2)14-7-8-18-51-42/h9-10,21,27-29,31-40,45-49H,5,7-8,11-20,22-25H2,1-4,6H3/b10-9+
InChIKey
UYJJHCRMSRYIAM-MDZDMXLPSA-N
Canonic Smiles
OCC(CC1COC(C2(O1)C=C(C)CC(O2)C(/C=C/C1CCC2(O1)CCC1C(O2)C(O)C(=C)C(O1)C(CC(C1CC2(CCCCO2)CCC1C)C)O)C)O)(O)C
Isomeric Smiles
CC1CCC2(CCCCO2)CC1C(C)CC(C1C(=C)C(C2C(O1)CCC1(O2)CCC(O1)/C=C/C(C)C1CC(=CC2(O1)C(OCC(O2)CC(C)(CO)O)O)C)O)O
Calculated Properties
JChem
Acid pKa
10.433317
H Acceptors
12
H Donor
5
LogD (pH = 5.5)
4.7575397
LogD (pH = 7.4)
4.757143
Log P
4.757545
Molar Refractivity
210.4521
Polarizability
83.95349
Polar Surface Area
165.76
Rotatable Bonds
10
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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