Molecule

ID:73011

General Information
Structure
MolImage
Molecular Formula
C₃₂H₄₅BrN₂O₈
Molecular Mass
665.6123
Exact Mass
664.23592841
Charge
0
InChI
InChI=1S/C32H44N2O8.BrH/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5;/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35);1H/t19?,20-,22-,23?,24-,25-,26?,27-,29+,30-,31-,32-;/m0./s1
InChIKey
CFFYROOPXPKMEQ-NLEWHRNJSA-N
Canonic Smiles
CCN1C[C@@]2(CC[C@@H]([C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@]1(O)[C@H]2OC)OC)OC)OC(=O)c1ccccc1NC(=O)C.Br
Isomeric Smiles
C1C[C@@]2([C@@H]3[C@@]4([C@H]1OC)[C@H]1[C@]5([C@@]([C@@H](C3)C4N(C2)CC)(C[C@@H]([C@H]([C@@H]5OC)C1)OC)O)O)OC(=O)c1c(cccc1)NC(=O)C.Br
Calculated Properties
JChem
Acid pKa
12.228
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-1.9101584
LogD (pH = 7.4)
-0.30626667
Log P
1.2791553
Molar Refractivity
154.0886
Polarizability
60.684498
Polar Surface Area
126.79
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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