Molecule

ID:133003

General Information
Structure
Molecular Formula
C₅₈H₉₈N₂O₄₃
Molecular Mass
1511.38632
Exact Mass
1510.55432981
Charge
0
InChI
InChI=1S/C58H98N2O43/c1-13-27(71)34(78)39(83)53(89-13)98-46-23(11-66)95-52(26(60-17(5)68)48(46)101-58-50(38(82)32(76)21(9-64)93-58)103-55-41(85)36(80)29(73)15(3)91-55)102-49-33(77)24(96-57(43(49)87)97-44(19(70)7-62)30(74)18(69)6-61)12-88-51-25(59-16(4)67)47(100-54-40(84)35(79)28(72)14(2)90-54)45(22(10-65)94-51)99-56-42(86)37(81)31(75)20(8-63)92-56/h6,13-15,18-58,62-66,69-87H,7-12H2,1-5H3,(H,59,67)(H,60,68)
InChIKey
YOTBLRKYLWEPOA-UHFFFAOYSA-N
Canonic Smiles
OCC(C(C(C(C=O)O)O)OC1OC(COC2OC(CO)C(C(C2NC(=O)C)OC2OC(C)C(C(C2O)O)O)OC2OC(CO)C(C(C2O)O)O)C(C(C1O)OC1OC(CO)C(C(C1NC(=O)C)OC1OC(CO)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O)OC1OC(C)C(C(C1O)O)O)O)O
Isomeric Smiles
CC1C(C(C(C(O1)OC1C(OC(C(C1OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)O)O)O)NC(=O)C)OC1C(C(OC(C1O)OC(C(CO)O)C(C(C=O)O)O)COC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)C)O)O)O)NC(=O)C)O)CO)O)O)O
Calculated Properties
JChem
Acid pKa
11.27867
H Acceptors
43
H Donor
26
LogD (pH = 5.5)
-15.170387
LogD (pH = 7.4)
-15.170442
Log P
-15.170386
Molar Refractivity
314.2235
Polarizability
132.10948
Polar Surface Area
708.47
Rotatable Bonds
28
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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