Molecule

ID:72716

General Information
Structure
MolImage
Molecular Formula
C₆₂H₁₁₁N₁₁O₁₂
Molecular Mass
1202.61124
Exact Mass
1201.84136805
Charge
0
InChI
InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41?,42?,43?,44?,45?,46?,47?,49?,50?,51?,52-/m1/s1
InChIKey
PMATZTZNYRCHOR-KMSBSJHKSA-N
Canonic Smiles
C/C=C/C[C@H]([C@H](C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C
Isomeric Smiles
C1(N(C)C(=O)C(NC(=O)C(NC(=O)C(CC(C)C)N(C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C(=O)C(CC)NC(=O)C(N(C(=O)C(N(C(=O)C(N(C)C1=O)CC(C)C)C)C(C)C)C)[C@@H]([C@@H](C/C=C/C)C)O)C(C)C)C)C)C)CC(C)C
Calculated Properties
JChem
Acid pKa
11.825702
H Acceptors
12
H Donor
5
LogD (pH = 5.5)
3.6381571
LogD (pH = 7.4)
3.6381428
Log P
3.6381574
Molar Refractivity
327.1417
Polarizability
127.97144
Polar Surface Area
278.8
Rotatable Bonds
15
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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