Molecule

ID:133858

General Information
Structure
MolImage
Molecular Formula
C₄₆H₅₆N₄O₁₃S
Molecular Mass
905.02084
Exact Mass
904.35645887
Charge
0
InChI
InChI=1S/2C23H26N2O4.H2O4S.H2O/c2*1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;1-5(2,3)4;/h2*3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;(H2,1,2,3,4);1H2/t2*13-,18-,19-,21-,22-,23+;;/m00../s1
InChIKey
DYCXTLLGAUPAQK-YZWZKZGNSA-N
Canonic Smiles
OS(=O)(=O)O.COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2.COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2.O
Isomeric Smiles
COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2.COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2.O.OS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
17.238964
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-2.5058765
LogD (pH = 7.4)
-0.84809655
Log P
0.6111788
Molar Refractivity
107.4341
Polarizability
41.799164
Polar Surface Area
51.24
Rotatable Bonds
4
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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