Molecule

ID:70605

General Information
Structure
MolImage
Molecular Formula
C₃₀H₄₅NNaO₇P
Molecular Mass
585.644331
Exact Mass
585.2831337
Charge
0
InChI
InChI=1S/C30H46NO7P.Na/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24;/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35);/q;+1/p-1/t25-,26+,30?,39?;/m1./s1
InChIKey
TVTJZMHAIQQZTL-HREVRLCXSA-M
Canonic Smiles
CCC(=O)OC(C(C)C)OP(=O)(CC(=O)N1C[C@@H](C[C@H]1C(=O)[O-])C1CCCCC1)CCCCc1ccccc1.[Na+]
Isomeric Smiles
[Na+].N1([C@@H](C[C@H](C1)C1CCCCC1)C(=O)[O-])C(=O)CP(=O)(CCCCc1ccccc1)OC(C(C)C)OC(=O)CC
Calculated Properties
JChem
Acid pKa
3.870143
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.8497143
LogD (pH = 7.4)
2.1873627
Log P
5.4858
Molar Refractivity
159.9567
Polarizability
59.37905
Polar Surface Area
113.04
Rotatable Bonds
15
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation