Molecule

ID:132805

General Information
Structure
MolImage
Molecular Formula
C₄₃H₇₂O₁₁
Molecular Mass
765.02518
Exact Mass
764.50746312
Charge
0
InChI
InChI=1S/C43H72O11/c1-12-30(35(46)27(8)34(45)28(9)36-23(4)21-24(5)37(51-36)31(13-2)39(47)48)38-25(6)22-26(7)42(52-38)18-15-32(44)43(54-42)20-19-40(11,53-43)33-16-17-41(49,14-3)29(10)50-33/h15,18,23-34,36-38,44-45,49H,12-14,16-17,19-22H2,1-11H3,(H,47,48)
InChIKey
VHKXXVVRRDYCIK-UHFFFAOYSA-N
Canonic Smiles
CCC(C1OC2(C=CC(C3(O2)CCC(O3)(C)C2CCC(C(O2)C)(O)CC)O)C(CC1C)C)C(=O)C(C(C(C1OC(C(CC1C)C)C(C(=O)O)CC)C)O)C
Isomeric Smiles
CCC(C1C(CC(C(O1)C(C)C(C(C)C(=O)C(CC)C1C(CC(C2(O1)C=CC(C1(O2)CCC(O1)(C)C1CCC(C(O1)C)(CC)O)O)C)C)O)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.4974623
H Acceptors
11
H Donor
4
LogD (pH = 5.5)
6.834408
LogD (pH = 7.4)
5.0657854
Log P
7.8768196
Molar Refractivity
204.5379
Polarizability
81.99842
Polar Surface Area
161.21
Rotatable Bonds
12
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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