Molecule

ID:1152

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₃N₃O₈
Molecular Mass
527.56622
Exact Mass
527.22676503
Charge
0
InChI
InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,20-,26+,27-/m0/s1
InChIKey
HMEYVGGHISAPJR-IAHYZSEUSA-N
Canonic Smiles
CN([C@@H]1C(=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([C@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C
Isomeric Smiles
c1cc(c2c(c1)[C@@]([C@@H]1C(=C([C@]3([C@@H](C1)[C@@H](C(=C(C3=O)C(=O)NCN1CCCC1)O)N(C)C)O)O)C2=O)(C)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.12
LogD (pH = 5.5)
-3.92
Log P
-3.05
Rotatable Bonds
4
H Donor
6
H Acceptors
10
Lipinski's Rule of Five
false
Acid pKa
3.25
Polar Surface Area
170.87
Polarizability
53.21
Molar Refractivity
139.45
LOG S
-2.36
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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