Molecule

ID:119611

General Information
Structure
MolImage
Molecular Formula
C₃₃H₄₇NO₁₃
Molecular Mass
665.72518
Exact Mass
665.30474057
Charge
0
InChI
InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-22(46-33-31(41)29(34)30(40)19(2)45-33)17-24(38)28(32(42)43)23(37)15-20(35)14-21(36)16-26-25(47-26)12-13-27(39)44-18/h3-9,11-13,18-19,21-26,28-31,33,36-38,40-41H,10,14-17,34H2,1-2H3,(H,42,43)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19+,21-,22+,23+,24-,25-,26+,28+,29-,30+,31-,33-/m0/s1
InChIKey
LAPDSIDJFKMDJP-BALJHOKBSA-N
Canonic Smiles
O[C@H]1CC(=O)C[C@@H](O)[C@H](C(=O)O)[C@H](O)C[C@@H](/C=C/C=C/C=C/C=C/C[C@@H](OC(=O)/C=C/[C@@H]2[C@H](C1)O2)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)N)O
Isomeric Smiles
O1[C@@H]2[C@H]1/C=C/C(=O)O[C@H](C/C=C/C=C/C=C/C=C/[C@@H](O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)C)O)N)O)C[C@H]([C@H]([C@@H](CC(=O)C[C@@H](C2)O)O)C(=O)O)O)C
Calculated Properties
JChem
Acid pKa
3.5889757
H Acceptors
13
H Donor
7
LogD (pH = 5.5)
-2.4255219
LogD (pH = 7.4)
-2.4289448
Log P
-2.4227395
Molar Refractivity
171.5037
Polarizability
66.350044
Polar Surface Area
238.83
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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