Molecule

ID:112774

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₈O₃
Molecular Mass
420.66822
Exact Mass
420.3603454
Charge
0
InChI
InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1
InChIKey
YMMFNKXZULYSOQ-RUXQDQFYSA-N
Canonic Smiles
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)C)C
Isomeric Smiles
O[C@H]1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@@H]([C@@]4(C)CC3)[C@H](C)CCCC(C)C)C[C@@H](O)[C@@]2(O)C1)C
Calculated Properties
JChem
LogD (pH = 7.4)
5.21
LogD (pH = 5.5)
5.21
Log P
5.21
Rotatable Bonds
5
H Donor
3
H Acceptors
3
Lipinski's Rule of Five
false
Acid pKa
13.29
Polar Surface Area
60.69
Polarizability
52.76
Molar Refractivity
122.61
LOG S
-7.82
Data Source
Names and Identifiers
Registration numbers
Properties
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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