Molecule

ID:3733

General Information
Structure
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Molecular Formula
C₆₆H₇₃Cl₂N₉O₂₄
Molecular Mass
1447.23772
Exact Mass
1445.41454962
Charge
0
InChI
InChI=1S/C66H73Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,65,71,78-81,83-86H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35+,42+,44+,46+,47+,48-,49-,50-,51-,52+,53-,54+,55-,65-,66+/m0/s1
InChIKey
WKNFBFHAYANQHF-QITLWLKTSA-N
Canonic Smiles
OC[C@H]1O[C@@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@H](O[C@H]2O[C@@H](C)C(=O)[C@](C2)(C)N)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](CC(=O)N)NC(=O)[C@H]([C@H](c4ccc(O3)c(Cl)c4)O)NC(=O)[C@@H](CC(C)C)NC)c3ccc(c(c3)c3c(O)cc(cc3[C@@H](NC2=O)C(=O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
CN[C@H](CC(C)C)C(=O)N[C@H]1[C@@H](O)c2cc(Cl)c(Oc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4cc(c3)[C@@H](NC(=O)[C@@H](CC(=O)N)NC1=O)C(=O)N[C@H]1C(=O)N[C@@H]([C@@H](O[C@@H]3C[C@@](C)(N)C(=O)[C@H](C)O3)c3cc(Cl)c(O4)cc3)C(=O)N[C@@H](C(=O)O)c3c(c(O)cc(O)c3)c3c(O)ccc1c3)cc2
Calculated Properties
JChem
Acid pKa
2.9876175
H Acceptors
24
H Donor
18
LogD (pH = 5.5)
-5.2827034
LogD (pH = 7.4)
-3.6181855
Log P
-3.32933
Molar Refractivity
345.9169
Polarizability
138.25795
Polar Surface Area
527.33
Rotatable Bonds
13
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
1.53
LOG S
-3.84
Solubility (Water)
2.09e-01 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
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Molecule Details
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References
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Bioactivity
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