Molecule

ID:131168

General Information
Structure
MolImage
Molecular Formula
C₁₀₄H₁₅₉N₂₉O₃₁
Molecular Mass
2311.55096
Exact Mass
2310.17567945
Charge
0
InChI
InChI=1S/C104H159N29O31/c1-49(2)35-65(87(147)113-45-78(138)115-56(13)101(161)132-33-20-25-75(132)98(158)128-66(36-50(3)4)90(150)118-57(14)102(162)133-34-19-24-74(133)97(157)121-63(23-18-32-111-104(108)109)88(148)126-71(42-80(140)141)91(151)116-54(11)84(144)112-46-79(139)119-73(47-134)103(163)164)122-85(145)55(12)117-99(159)82(52(7)8)130-95(155)68(39-58-21-16-15-17-22-58)124-94(154)70(41-77(107)137)125-93(153)69(40-60-44-110-48-114-60)129-100(160)83(53(9)10)131-96(156)72(43-81(142)143)127-89(149)64(30-31-76(106)136)120-92(152)67(37-51(5)6)123-86(146)62(105)38-59-26-28-61(135)29-27-59/h15-17,21-22,26-29,44,48-57,62-75,82-83,134-135H,18-20,23-25,30-43,45-47,105H2,1-14H3,(H2,106,136)(H2,107,137)(H,110,114)(H,112,144)(H,113,147)(H,115,138)(H,116,151)(H,117,159)(H,118,150)(H,119,139)(H,120,152)(H,121,157)(H,122,145)(H,123,146)(H,124,154)(H,125,153)(H,126,148)(H,127,149)(H,128,158)(H,129,160)(H,130,155)(H,131,156)(H,140,141)(H,142,143)(H,163,164)(H4,108,109,111)/t54-,55-,56-,57-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,82-,83-/m0/s1
InChIKey
RETHEWAGNRATRB-SRPXZWSXSA-N
Canonic Smiles
OC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)CC(C)C)CCC(=O)N)CC(=O)O)Cc1nc[nH]c1)CC(=O)N)Cc1ccccc1)C)CC(C)C)C)CC(C)C)C)CCCNC(=N)N)CC(=O)O)C
Isomeric Smiles
C[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)N
Calculated Properties
JChem
Acid pKa
2.9717772
H Acceptors
36
H Donor
31
LogD (pH = 5.5)
-16.360098
LogD (pH = 7.4)
-17.43959
Log P
-16.050749
Molar Refractivity
584.8705
Polarizability
224.82
Polar Surface Area
948.66
Rotatable Bonds
69
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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