Molecule

ID:1023

General Information
Structure
MolImage
Molecular Formula
C₅₉H₈₄N₂O₁₈
Molecular Mass
1109.30086
Exact Mass
1108.57191386
Charge
0
InChI
InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-46(77-58-55(72)53(61)54(71)38(4)76-58)31-50-52(57(73)74)49(69)34-59(75,79-50)33-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)30-51(70)78-56(35)37(3)26-36(2)47(67)32-48(68)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-47,49-50,52-56,58,64-67,69,71-72,75H,17,19-20,26-34,60-61H2,1-4H3,(H,73,74)/b6-5-,9-7-,10-8-,13-11-,14-12-,18-15-,21-16-/t35?,36?,37?,38-,43?,44?,45?,46?,47?,49?,50?,52?,53+,54-,55+,56?,58?,59?/m1/s1
InChIKey
YKSVGLFNJPQDJE-WDANKXQLSA-N
Canonic Smiles
OC1CC(O)CC(=O)CCCC(=O)CC(=O)OC(C(CC(C(CC(=O)c2ccc(cc2)N)O)C)C)C(C)/C=C\C=C/C=C\C=C/C=C\C=C/C=C\C(CC2OC(CC(C1)O)(O)CC(O)C2C(=O)O)OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)N)O
Isomeric Smiles
O1C2(O)CC(O)C(C1CC(OC1O[C@@H]([C@@H](O)[C@H](N)[C@@H]1O)C)/C=C\C=C/C=C\C=C/C=C\C=C/C=C\C(C(OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)C2)C(CC(C(O)CC(=O)c1ccc(N)cc1)C)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6770744
H Acceptors
19
H Donor
11
LogD (pH = 5.5)
0.9276812
LogD (pH = 7.4)
0.80546075
Log P
0.92744017
Molar Refractivity
300.5014
Polarizability
115.361824
Polar Surface Area
356.38
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.94
LOG S
-5.07
Solubility (Water)
9.34e-03 g/l
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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