Molecule

ID:2177

General Information
Structure
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Molecular Formula
C₅₅H₈₁NO₁₂S
Molecular Mass
980.29614
Exact Mass
979.54794804
Charge
0
InChI
InChI=1S/C55H81NO12S/c1-32-16-12-11-13-17-33(2)42(48-24-20-39(8)69-48)30-41-22-19-38(7)55(64,68-41)52(61)53(62)56-25-15-14-18-43(56)54(63)67-46(35(4)28-40-21-23-44(57)47(29-40)65-9)31-45(58)34(3)27-37(6)50(60)51(66-10)49(59)36(5)26-32/h11-13,16-17,20,24,27,32,34-36,38,40-44,46-47,50-51,57,60,64H,14-15,18-19,21-23,25-26,28-31H2,1-10H3/b13-11-,16-12-,33-17-,37-27-/t32-,34-,35+,36-,38+,40-,41+,42-,43-,44+,46+,47+,50-,51-,55+/m1/s1
InChIKey
SDSGJAIFUCCAOV-AXLBLXBJSA-N
Canonic Smiles
CO[C@H]1C[C@H](CC[C@@H]1O)C[C@@H]([C@H]1OC(=O)[C@H]2CCCCN2C(=O)C(=O)[C@@]2(O)O[C@@H](CC[C@@H]2C)C[C@H](/C(=C\C=C/C=C\[C@H](C[C@H](C(=O)[C@H]([C@@H](/C(=C\[C@H](C(=O)C1)C)/C)O)OC)C)C)/C)c1ccc(s1)C)C
Isomeric Smiles
CO[C@H]1C[C@H](CC[C@@H]1O)C[C@H](C)[C@@H]1CC(=O)[C@H](C)/C=C(/C)\[C@@H](O)[C@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C(/C)\[C@@H](C[C@@H]2CC[C@H](C)[C@](O)(O2)C(=O)C(=O)N2CCCC[C@@H]2C(=O)O1)c1ccc(C)s1
Calculated Properties
JChem
Acid pKa
9.963752
H Acceptors
11
H Donor
3
LogD (pH = 5.5)
10.090869
LogD (pH = 7.4)
10.089701
Log P
10.090883
Molar Refractivity
271.1069
Polarizability
105.1129
Polar Surface Area
186.2
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.95
LOG S
-5.97
Solubility (Water)
1.06e-03 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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