Molecule

ID:3869

General Information
Structure
MolImage
Molecular Formula
C₃₀H₄₆O₃
Molecular Mass
454.68444
Exact Mass
454.34469533
Charge
0
InChI
InChI=1S/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13-,24-14-/t21-,25+,26-,27-,28-,29+/m1/s1
InChIKey
LVLLALCJVJNGQQ-ZCPUWASBSA-N
Canonic Smiles
CCC(/C=C/C=C/[C@H]([C@H]1CC[C@H]2[C@@]1(C)CCC/C/2=C/C=C\1/C[C@H](O)C[C@H](C1=C)O)C)(CC)O
Isomeric Smiles
CCC(O)(CC)/C=C/C=C/[C@@H](C)[C@H]1CC[C@@H]2/C(=C\C=C/3\C[C@H](O)C[C@@H](O)C3=C)/CCC[C@@]12C
Calculated Properties
JChem
Acid pKa
14.392874
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
5.2724185
LogD (pH = 7.4)
5.2724185
Log P
5.2724185
Molar Refractivity
142.2607
Polarizability
54.48303
Polar Surface Area
60.69
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.59
LOG S
-5.08
Solubility (Water)
3.82e-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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