Molecule

ID:4405

General Information
Structure
MolImage
Molecular Formula
C₃₉H₄₃N₃O₁₁S
Molecular Mass
761.83722
Exact Mass
761.26183021
Charge
0
InChI
InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23?,29+,30+,36+,37-,39+/m0/s1
InChIKey
PKVRCIRHQMSYJX-ODYAWMIBSA-N
Canonic Smiles
COc1cc2c(cc1O)CCN[C@@]12CS[C@@H]2c3c(OC(=O)C)c(C)c4c(c3[C@@H](COC1=O)N1[C@@H]2[C@@H]2N([C@H]([C@@H]1O)Cc1c2c(O)c(c(c1)C)OC)C)OCO4
Isomeric Smiles
S1[C@H]2[C@@H]3N([C@@H](O)[C@H]4N([C@@H]3c3c(C4)cc(c(OC)c3O)C)C)[C@@H](c3c2c(OC(=O)C)c(c2OCOc32)C)COC(=O)[C@@]2(NCCc3c2cc(OC)c(O)c3)C1
Calculated Properties
JChem
Acid pKa
9.27128
H Acceptors
12
H Donor
4
LogD (pH = 5.5)
1.8768625
LogD (pH = 7.4)
3.7126172
Log P
3.9873106
Molar Refractivity
196.921
Polarizability
77.282715
Polar Surface Area
168.72
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.04
LOG S
-3.37
Solubility (Water)
3.28e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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