Molecule

ID:134184

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₆O₂
Molecular Mass
402.65294
Exact Mass
402.34978071
Charge
0
InChI
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,26-,27-/m1/s1
InChIKey
JQMQKOQOLPGBBE-ZNCJEFCDSA-N
Canonic Smiles
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)CC[C@@H](C2)O)C)C
Isomeric Smiles
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@@]1(CC[C@@H](C2)O)C)C
Calculated Properties
JChem
Acid pKa
15.234293
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
6.595218
LogD (pH = 7.4)
6.595218
Log P
6.595218
Molar Refractivity
120.4338
Polarizability
48.252293
Polar Surface Area
37.3
Rotatable Bonds
5
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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