Molecule

ID:2002

General Information
Structure
Molecular Formula
C₃₀H₄₂O₂
Molecular Mass
434.65328
Exact Mass
434.31848058
Charge
0
InChI
InChI=1S/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,28,31-32H,20-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12-,24-13-,25-16+,26-17+/t28-/m1/s1
InChIKey
FNAJVVMDXCOSFY-VFGOXHQXSA-N
Canonic Smiles
OC/C(=C/C=C/C(=C\C=C\C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C)\C)/C)/C
Isomeric Smiles
C/C(=C\C=C\C(=C/C=C/C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)\C)/CO
Calculated Properties
JChem
Acid pKa
16.759045
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.90296
LogD (pH = 7.4)
5.90296
Log P
5.90296
Molar Refractivity
149.4313
Polarizability
54.451874
Polar Surface Area
40.46
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.84
LOG S
-5.44
Solubility (Water)
1.57e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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