Molecule

ID:103597

General Information
Structure
MolImage
Molecular Formula
C₇₂H₁₁₉N₉O₄₆
Molecular Mass
1846.74796
Exact Mass
1845.72491737
Charge
0
InChI
InChI=1S/C72H119N9O46/c1-19(91)73-37-48(102)56(29(11-83)111-64(37)110)120-66-39(75-21(3)93)50(104)58(31(13-85)113-66)122-68-41(77-23(5)95)52(106)60(33(15-87)115-68)124-70-43(79-25(7)97)54(108)62(35(17-89)117-70)126-72-45(81-27(9)99)55(109)63(36(18-90)119-72)127-71-44(80-26(8)98)53(107)61(34(16-88)118-71)125-69-42(78-24(6)96)51(105)59(32(14-86)116-69)123-67-40(76-22(4)94)49(103)57(30(12-84)114-67)121-65-38(74-20(2)92)47(101)46(100)28(10-82)112-65/h28-72,82-90,100-110H,10-18H2,1-9H3,(H,73,91)(H,74,92)(H,75,93)(H,76,94)(H,77,95)(H,78,96)(H,79,97)(H,80,98)(H,81,99)
InChIKey
XZOUJBIZSIANDZ-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(OC2C(CO)OC(C(C2O)NC(=O)C)OC2C(CO)OC(C(C2O)NC(=O)C)OC2C(CO)OC(C(C2O)NC(=O)C)OC2C(CO)OC(C(C2O)NC(=O)C)O)C(C(C1OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(CO)C(C(C1NC(=O)C)O)O)O)NC(=O)C
Isomeric Smiles
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(OC8OC(CO)C(OC9OC(CO)C(O)C(O)C9NC(=O)C)C(O)C8NC(=O)C)C(O)C7NC(=O)C)C(O)C6NC(=O)C)C(O)C5NC(=O)C)C(O)C4NC(=O)C)C(O)C3NC(=O)C)C(O)C2NC(=O)C)C1O
Calculated Properties
JChem
Acid pKa
11.184876
H Acceptors
46
H Donor
29
LogD (pH = 5.5)
-19.691542
LogD (pH = 7.4)
-19.691607
Log P
-19.691542
Molar Refractivity
395.1415
Polarizability
163.90205
Polar Surface Area
823.41
Rotatable Bonds
34
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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