Molecule
ID:119011
General Information
Molecular Formula
C₃₃H₅₃NO₈
Molecular Mass
591.77582
Exact Mass
591.37711766
Charge
0
InChI
InChI=1S/C33H53NO8/c1-16-4-7-27-33(3,40)22-6-5-18-19(21(22)14-34(27)13-16)11-23-20(18)12-25(36)24-10-17(8-9-32(23,24)2)41-31-30(39)29(38)28(37)26(15-35)42-31/h16-24,26-31,35,37-40H,4-15H2,1-3H3/t16-,17+,18+,19+,20?,21?,22+,23-,24+,26+,27-,28+,29-,30+,31?,32+,33-/m0/s1
InChIKey
DHQFYEJMFMYGCV-SGZCSSJSSA-N
Canonic Smiles
OC[C@H]1OC(O[C@@H]2CC[C@]3([C@H](C2)C(=O)CC2[C@@H]3C[C@@H]3[C@H]2CC[C@@H]2C3CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
N12[C@H]([C@]([C@H]3C([C@H]4[C@H](C5[C@@H]([C@@]6([C@@H](C(=O)C5)C[C@H](OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CC6)C)C4)CC3)C1)(O)C)CC[C@@H](C2)C
Calculated Properties
JChem
Acid pKa
12.207853
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-1.9952582
LogD (pH = 7.4)
-0.9730255
Log P
1.4496944
Molar Refractivity
154.8718
Polarizability
62.548817
Polar Surface Area
139.92
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
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
Loading...
Bioactivity
Loading...