Molecule

ID:106537

General Information
Structure
MolImage
Molecular Formula
C₄₅H₆₃N₁₁O₁₁
Molecular Mass
934.04882
Exact Mass
933.47085189
Charge
0
InChI
InChI=1S/C45H63N11O11/c1-25(2)56(23-37(57)52-33(18-29-21-48-24-50-29)44(64)51-26(3)42(62)54-34(20-46)41(47)61)39(59)22-49-43(63)32(15-27-9-6-5-7-10-27)53-45(65)35-11-8-14-55(35)38(58)16-28-17-40(60)67-36-19-30(66-4)12-13-31(28)36/h12-13,17,19,21,24-27,32-35H,5-11,14-16,18,20,22-23,46H2,1-4H3,(H2,47,61)(H,48,50)(H,49,63)(H,51,64)(H,52,57)(H,53,65)(H,54,62)/t26-,32-,33-,34-,35-/m0/s1
InChIKey
AQBBZPAAWLEAPB-LBUIIOCESA-N
Canonic Smiles
NC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(C(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cc(=O)oc2c1ccc(c2)OC)CC1CCCCC1)C(C)C)C
Isomeric Smiles
COc1ccc2c(c1)oc(=O)cc2CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)NCC(=O)N(CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](CN)C(=O)N)C(C)C
Calculated Properties
JChem
Acid pKa
11.513536
H Acceptors
12
H Donor
8
LogD (pH = 5.5)
-6.0822425
LogD (pH = 7.4)
-3.661514
Log P
-2.8429914
Molar Refractivity
240.1012
Polarizability
93.520004
Polar Surface Area
319.44
Rotatable Bonds
22
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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