Molecule

ID:4256

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₆O₂
Molecular Mass
402.65294
Exact Mass
402.34978071
Charge
0
InChI
InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27+/m0/s1
InChIKey
MCKLJFJEQRYRQT-MGNSQDQZSA-N
Canonic Smiles
CC(CCCC([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)(O)C)C
Isomeric Smiles
CC(C)CCCC(C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Calculated Properties
JChem
Acid pKa
18.20429
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.7976813
LogD (pH = 7.4)
5.797682
Log P
5.797682
Molar Refractivity
122.2986
Polarizability
48.564686
Polar Surface Area
40.46
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.06
LOG S
-5.85
Solubility (Water)
5.71e-04 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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