Molecule

ID:129161

General Information
Structure
MolImage
Molecular Formula
C₃₆H₅₁NO₁₂
Molecular Mass
689.78964
Exact Mass
689.34112608
Charge
0
InChI
InChI=1S/C36H51NO12/c1-9-37-16-33(17-42-3)23(39)13-24(45-6)36-20-14-34(41)25(46-7)15-35(49-18(2)38,27(30(36)37)28(47-8)29(33)36)26(20)31(34)48-32(40)19-10-11-21(43-4)22(12-19)44-5/h10-12,20,23-31,39,41H,9,13-17H2,1-8H3/t20-,23-,24+,25+,26-,27+,28+,29-,30?,31-,33+,34+,35-,36+/m1/s1
InChIKey
YVPYMQHYESYLIR-CERQHTHQSA-N
Canonic Smiles
COC[C@@]12CN(CC)C3[C@]4([C@@H]2[C@@H](OC)[C@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccc(c(c3)OC)OC)([C@H](C2)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC
Isomeric Smiles
O=C(O[C@H]1[C@]2(O)C[C@H]3[C@@]45C6N(CC)C[C@]([C@H]4[C@@H](OC)[C@H]6[C@@](OC(=O)C)(C[C@@H]2OC)[C@@H]13)(COC)[C@H](O)C[C@@H]5OC)c1ccc(OC)c(OC)c1
Calculated Properties
JChem
Acid pKa
12.8533125
H Acceptors
11
H Donor
2
LogD (pH = 5.5)
-3.6329405
LogD (pH = 7.4)
-2.7669446
Log P
-0.16826823
Molar Refractivity
173.634
Polarizability
69.74846
Polar Surface Area
151.68
Rotatable Bonds
13
Lipinski's Rule of Five
false
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
Loading...
References
Loading...
Bioactivity
Loading...