Molecule

ID:130716

General Information
Structure
MolImage
Molecular Formula
C₃₀H₄₂O₈
Molecular Mass
530.64968
Exact Mass
530.2879683
Charge
0
InChI
InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19?,20?,21?,22?,24-,25+,26+,27-,28?,29?,30?/m0/s1
InChIKey
MYEJFUXQJGHEQK-RLQJMXQZSA-N
Canonic Smiles
O[C@H]1[C@H](OC2CCC3(C(=C2)CCC2C3CCC3(C2(O)CCC3c2ccc(=O)oc2)C)C)O[C@H]([C@@H]([C@H]1O)O)C
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC1CCC2(C3CCC4(C(CCC4(C3CCC2=C1)O)c1ccc(=O)oc1)C)C)O)O)O
Calculated Properties
JChem
Acid pKa
12.223898
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
2.3031614
LogD (pH = 7.4)
2.3031573
Log P
2.3031638
Molar Refractivity
140.0543
Polarizability
55.566895
Polar Surface Area
125.68
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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