Molecule

ID:103564

General Information
Structure
MolImage
Molecular Formula
C₁₅₁H₂₂₆N₄₀O₄₅S₃
Molecular Mass
3417.84614
Exact Mass
3415.57878833
Charge
0
InChI
InChI=1S/C151H226N40O45S3/c1-17-75(8)118(144(229)163-67-114(205)183-117(74(6)7)143(228)162-64-112(203)165-77(10)150(235)190-50-29-38-106(190)124(158)209)185-125(210)76(9)166-145(230)120(79(12)194)186-131(216)92(45-47-109(155)200)170-142(227)107-39-30-51-191(107)151(236)103(58-85-35-25-20-26-36-85)180-148(233)122(81(14)196)188-139(224)99(59-87-63-159-71-164-87)176-133(218)96(55-83-31-21-18-22-32-83)174-128(213)90(37-27-28-49-152)168-136(221)101(61-111(157)202)177-134(219)97(56-84-33-23-19-24-34-84)175-137(222)102(62-116(207)208)178-129(214)91(44-46-108(154)199)171-147(232)121(80(13)195)187-138(223)98(57-86-40-42-88(198)43-41-86)179-146(231)119(78(11)193)184-115(206)66-161-127(212)94(53-72(2)3)172-130(215)93(48-52-237-16)169-141(226)105-70-239-238-69-89(153)126(211)160-65-113(204)167-100(60-110(156)201)135(220)173-95(54-73(4)5)132(217)181-104(68-192)140(225)189-123(82(15)197)149(234)182-105/h18-26,31-36,40-43,63,71-82,89-107,117-123,192-198H,17,27-30,37-39,44-62,64-70,152-153H2,1-16H3,(H2,154,199)(H2,155,200)(H2,156,201)(H2,157,202)(H2,158,209)(H,159,164)(H,160,211)(H,161,212)(H,162,228)(H,163,229)(H,165,203)(H,166,230)(H,167,204)(H,168,221)(H,169,226)(H,170,227)(H,171,232)(H,172,215)(H,173,220)(H,174,213)(H,175,222)(H,176,218)(H,177,219)(H,178,214)(H,179,231)(H,180,233)(H,181,217)(H,182,234)(H,183,205)(H,184,206)(H,185,210)(H,186,216)(H,187,223)(H,188,224)(H,189,225)(H,207,208)
InChIKey
LDVRMNJZLWXJPL-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N)C)C(C)C)C(CC)C)C)C(O)C)CCC(=O)N)Cc1ccccc1)C(O)C)Cc1nc[nH]c1)Cc1ccccc1)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(C(O)C)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C1CSSCC(N)C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(O)C)CO)CC(C)C)CC(=O)N)CCSC)CC(C)C)Cc1ccc(cc1)O)CCC(=O)N)CC(=O)O)Cc1ccccc1)CC(=O)N
Isomeric Smiles
CCC(C)C(NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(=O)N)NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C1CSSCC(N)C(=O)NCC(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)N1)C(C)O)C(C)O)C(C)O)C(C)O)C(=O)NCC(=O)NC(C(C)C)C(=O)NCC(=O)NC(C)C(=O)N1CCCC1C(=O)N
Calculated Properties
JChem
Acid pKa
3.5191667
H Acceptors
48
H Donor
45
LogD (pH = 5.5)
-24.040112
LogD (pH = 7.4)
-21.648787
Log P
-21.30954
Molar Refractivity
849.9439
Polarizability
333.61234
Polar Surface Area
1359.6
Rotatable Bonds
91
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
No Data Available
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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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