Molecule

ID:104921

General Information
Structure
MolImage
Molecular Formula
C₇₀H₈₀N₁₀O₁₆
Molecular Mass
1317.4416
Exact Mass
1316.57537653
Charge
0
InChI
InChI=1S/2C33H37N5O5.C4H6O6/c2*1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h2*3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)
InChIKey
AYYQJUDESMECLY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(C(=O)O)O)O.CN1CC(CC2C1Cc1c[nH]c3c1c2ccc3)C(=O)NC1(C)OC2(N(C1=O)C(Cc1ccccc1)C(=O)N1C2CCC1)O.CN1CC(CC2C1Cc1c[nH]c3c1c2ccc3)C(=O)NC1(C)OC2(N(C1=O)C(Cc1ccccc1)C(=O)N1C2CCC1)O
Isomeric Smiles
CN1CC(CC2C1Cc1c[nH]c3cccc2c13)C(=O)NC1(C)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O.CN1CC(CC2C1Cc1c[nH]c3cccc2c13)C(=O)NC1(C)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O.OC(C(O)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
9.712761
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
0.07567159
LogD (pH = 7.4)
1.835023
Log P
2.7116222
Molar Refractivity
159.3948
Polarizability
62.858227
Polar Surface Area
118.21
Rotatable Bonds
11
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
References
Bioactivity
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