Molecule

ID:1642

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₁NO₅S
Molecular Mass
491.68314
Exact Mass
491.27054442
Charge
0
InChI
InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19-,22+,23+,25+/m0/s1
InChIKey
XOZIUKBZLSUILX-UKMAFROXSA-N
Canonic Smiles
O=C1O[C@H](C/C=C(/C)\CCC[C@@H]([C@H]([C@@H](C(=O)C([C@@H](C1)O)(C)C)C)O)C)/C(=C/c1csc(n1)C)/C
Isomeric Smiles
C[C@H]1CCC/C(=C\C[C@@H](OC(=O)C[C@@H](O)C(C)(C)C(=O)[C@@H](C)[C@@H]1O)/C(=C/c1csc(C)n1)/C)/C
Calculated Properties
JChem
Acid pKa
14.086924
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
5.0955997
LogD (pH = 7.4)
5.0963
Log P
5.096309
Molar Refractivity
136.0431
Polarizability
53.16778
Polar Surface Area
96.72
Rotatable Bonds
2
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.54
LOG S
-5.3
Solubility (Water)
2.46e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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