Molecule
ID:119387
General Information
Molecular Formula
C₂₇H₄₄O₄
Molecular Mass
432.63586
Exact Mass
432.32395989
Charge
0
InChI
InChI=1S/C27H44O4/c1-16-5-12-27(30-15-16)17(2)23-22(31-27)13-21-19-7-11-26(29)14-18(28)6-10-25(26,4)20(19)8-9-24(21,23)3/h16-23,28-29H,5-15H2,1-4H3/t16-,17+,18+,19-,20?,21?,22+,23+,24+,25-,26-,27-/m1/s1
InChIKey
STPSRYKELIQVSH-IKVKMYTFSA-N
Canonic Smiles
C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2(C(C1)[C@@H]1CC[C@@]3([C@](C1CC2)(C)CC[C@@H](C3)O)O)C
Isomeric Smiles
[C@@]12(C([C@H]3C([C@@]4([C@](C[C@H](CC4)O)(CC3)O)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OC[C@@H](CC1)C)C)C
Calculated Properties
JChem
Acid pKa
14.223986
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.100791
LogD (pH = 7.4)
4.100791
Log P
4.100791
Molar Refractivity
120.9004
Polarizability
48.707554
Polar Surface Area
58.92
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Loading...
Bioactivity
Loading...