Molecule

ID:128404

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₉NO₇
Molecular Mass
489.60106
Exact Mass
489.27265259
Charge
0
InChI
InChI=1S/C27H39NO7/c1-17-14-18(2)27(35-25(32)13-8-6-5-7-12-22(34-4)26(17)33)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/t17-,19-,22+,26+,27+/m1/s1
InChIKey
OGYMUMAKGYYNHV-IALWSJQVSA-N
Canonic Smiles
CO[C@H]1/C=C/CC/C=C/C(=O)O[C@@H](/C(=C\[C@H]([C@@H]1O)C)/C)[C@@H](C(=O)CCCC1CC(=O)NC(=O)C1)C
Isomeric Smiles
C[C@@H]1/C=C(\[C@H](OC(=O)/C=C/CC/C=C/[C@@H]([C@H]1O)OC)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1)/C
Calculated Properties
JChem
Acid pKa
11.796461
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
3.381937
LogD (pH = 7.4)
3.38192
Log P
3.3819373
Molar Refractivity
134.1069
Polarizability
51.74242
Polar Surface Area
119.0
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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