Molecule

ID:498

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)/t21?,23-,24?/m0/s1
InChIKey
ZTWZVMIYIIVABD-RZMWZJFBSA-N
Canonic Smiles
COCCOC[C@@H](C(=O)Oc1ccc2c(c1)CCC2)CC1(CCCC1)C(=O)NC1CCC(CC1)C(=O)O
Isomeric Smiles
O=C(NC1CCC(CC1)C(=O)O)C1(CCCC1)C[C@@H](COCCOC)C(=O)Oc1cc2c(CCC2)cc1
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
ALOGPS 2.1
Log P
3.55
LOG S
-5.36
Solubility (Water)
2.25e-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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