Molecule

ID:130814

General Information
Structure
MolImage
Molecular Formula
C₃₂H₅₈N₂O₇S
Molecular Mass
614.87712
Exact Mass
614.39647321
Charge
0
InChI
InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22?,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
InChIKey
UMCMPZBLKLEWAF-RFCNGIAKSA-N
Canonic Smiles
O[C@@H]1CC[C@]2(C(C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCC[N+](CCCS(=O)(=O)[O-])(C)C)C)C)O)C
Isomeric Smiles
C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]1[C@H]2[C@@H](CC2[C@@]1(CC[C@H](C2)O)C)O)O)C
Calculated Properties
JChem
Acid pKa
-1.0029829
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-1.0806569
LogD (pH = 7.4)
-1.0806528
Log P
-1.8833573
Molar Refractivity
174.7363
Polarizability
65.82985
Polar Surface Area
146.99
Rotatable Bonds
12
Lipinski's Rule of Five
false
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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