Molecule

ID:102893

General Information
Structure
MolImage
Molecular Formula
C₅₄H₉₀N₆O₁₈
Molecular Mass
1111.3218
Exact Mass
1110.63116007
Charge
0
InChI
InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)
InChIKey
FCFNRCROJUBPLU-UHFFFAOYSA-N
Canonic Smiles
CC1OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(OC(=O)C(NC1=O)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C
Isomeric Smiles
CC(C)C1NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C
Calculated Properties
JChem
Acid pKa
11.189129
H Acceptors
12
H Donor
6
LogD (pH = 5.5)
5.924192
LogD (pH = 7.4)
5.92413
Log P
5.9241924
Molar Refractivity
276.8304
Polarizability
111.62216
Polar Surface Area
332.4
Rotatable Bonds
9
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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