Molecule

ID:126643

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₆N₂O₁₁--
Molecular Mass
600.61364
Exact Mass
600.23190998
Charge
-2
InChI
InChI=1S/C18H23NO3.C8H9NO2.C4H6O6/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-6(10)9-7-2-4-8(11)5-3-7;5-1(3(7)8)2(6)4(9)10/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3;2-5,11H,1H3,(H,9,10);1-2,5-6H,(H,7,8)(H,9,10)/p-2/t11-,12+,13-,17-,18-;;/m0../s1
InChIKey
CDVVJDIDHYZRHL-CCLYOLAMSA-L
Canonic Smiles
[O-]C(=O)C(C(C(=O)[O-])O)O.CC(=O)Nc1ccc(cc1)O.COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CC[C@@H]1O)C
Isomeric Smiles
[O-]C(=O)C(O)C(O)C(=O)[O-].CC(=O)Nc1ccc(O)cc1.O[C@H]1CC[C@H]2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45
Calculated Properties
JChem
Acid pKa
14.151551
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.7857474
LogD (pH = 7.4)
-0.3756574
Log P
1.5489655
Molar Refractivity
83.6421
Polarizability
32.852997
Polar Surface Area
41.93
Rotatable Bonds
5
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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