Molecule

ID:105522

General Information
Structure
MolImage
Molecular Formula
C₄₆H₅₈N₄O₁₄S
Molecular Mass
923.03612
Exact Mass
922.36702356
Charge
0
InChI
InChI=1S/C46H56N4O10.H2O4S/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-5(2,3)4/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;(H2,1,2,3,4)/t28?,37-,38+,39+,42-,43+,44+,45-,46-;/m0./s1
InChIKey
AQTQHPDCURKLKT-FCIBFBFCSA-N
Canonic Smiles
OS(=O)(=O)O.O=CN1c2cc(OC)c(cc2[C@]23[C@@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]1([C@@H]3N(CC2)CC=C1)CC)[C@]1(CC2CN(CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC
Isomeric Smiles
CC[C@@]1(CC2C[C@](c3cc4c(cc3OC)N(C=O)[C@@H]3[C@@]54CCN4CC=C[C@](CC)([C@@H]54)[C@H]([C@@]3(C(=O)OC)O)OC(=O)C)(c3c(CCN(C2)C1)c1ccccc1[nH]3)C(=O)OC)O.OS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
10.849017
H Acceptors
9
H Donor
3
LogD (pH = 5.5)
-2.3829613
LogD (pH = 7.4)
1.1448158
Log P
3.128179
Molar Refractivity
221.4804
Polarizability
87.836975
Polar Surface Area
171.17
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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