Molecule

ID:126373

General Information
Structure
MolImage
Molecular Formula
C₂₉H₄₁NO₇
Molecular Mass
515.63834
Exact Mass
515.28830266
Charge
0
InChI
InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)
InChIKey
ZTWZVMIYIIVABD-UHFFFAOYSA-N
Canonic Smiles
COCCOCC(C(=O)Oc1ccc2c(c1)CCC2)CC1(CCCC1)C(=O)NC1CCC(CC1)C(=O)O
Isomeric Smiles
O=C(NC1CCC(C(=O)O)CC1)C1(CC(C(=O)Oc2cc3c(cc2)CCC3)COCCOC)CCCC1
Calculated Properties
JChem
Acid pKa
4.2854137
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
3.4405584
LogD (pH = 7.4)
1.7053081
Log P
4.6791506
Molar Refractivity
138.1581
Polarizability
54.23496
Polar Surface Area
111.16
Rotatable Bonds
13
Lipinski's Rule of Five
false
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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