Molecule

ID:131542

General Information
Structure
MolImage
Molecular Formula
C₃₄H₅₀N₂O₁₅S
Molecular Mass
758.8302
Exact Mass
758.29318991
Charge
0
InChI
InChI=1S/2C17H19NO3.H2O4S.5H2O/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4;;;;;/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4);5*1H2/t2*10-,11+,13-,16-,17-;;;;;;/m00....../s1
InChIKey
GRVOTVYEFDAHCL-RTSZDRIGSA-N
Canonic Smiles
OS(=O)(=O)O.O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O.O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O.O.O.O.O.O
Isomeric Smiles
CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@@H]1C5)O)O.CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@@H]1C5)O)O.O.O.O.O.O.OS(=O)(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.31
LogD (pH = 5.5)
-1.94
Log P
0.72
Rotatable Bonds
0
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
false
Acid pKa
8.65
Polar Surface Area
52.93
Polarizability
29.91
Molar Refractivity
80.12
LOG S
-1.41
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
References
Bioactivity
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