Molecule

ID:131654

General Information
Structure
MolImage
Molecular Formula
C₁₄₈H₂₂₈N₄₀O₄₆S₃
Molecular Mass
3399.82932
Exact Mass
3397.58935302
Charge
0
InChI
InChI=1S/C148H228N40O46S3/c1-18-73(10)115(141(227)160-63-111(203)180-114(72(8)9)140(226)159-60-109(201)162-74(11)147(233)187-46-27-34-103(187)121(155)207)182-136(222)101(65-190)178-145(231)119(78(15)194)183-127(213)88(41-43-106(152)198)166-139(225)104-35-28-47-188(104)148(234)99(54-81-31-23-20-24-32-81)176-144(230)118(77(14)193)185-135(221)95(55-83-59-156-68-161-83)172-130(216)93(52-80-29-21-19-22-30-80)171-124(210)86(33-25-26-45-149)164-132(218)97(57-108(154)200)173-128(214)91(50-70(4)5)170-133(219)98(58-113(205)206)174-125(211)87(40-42-105(151)197)167-143(229)117(76(13)192)184-134(220)94(53-82-36-38-84(196)39-37-82)175-142(228)116(75(12)191)181-112(204)62-158-123(209)90(49-69(2)3)168-126(212)89(44-48-235-17)165-138(224)102-67-237-236-66-85(150)122(208)157-61-110(202)163-96(56-107(153)199)131(217)169-92(51-71(6)7)129(215)177-100(64-189)137(223)186-120(79(16)195)146(232)179-102/h19-24,29-32,36-39,59,68-79,85-104,114-120,189-196H,18,25-28,33-35,40-58,60-67,149-150H2,1-17H3,(H2,151,197)(H2,152,198)(H2,153,199)(H2,154,200)(H2,155,207)(H,156,161)(H,157,208)(H,158,209)(H,159,226)(H,160,227)(H,162,201)(H,163,202)(H,164,218)(H,165,224)(H,166,225)(H,167,229)(H,168,212)(H,169,217)(H,170,219)(H,171,210)(H,172,216)(H,173,214)(H,174,211)(H,175,228)(H,176,230)(H,177,215)(H,178,231)(H,179,232)(H,180,203)(H,181,204)(H,182,222)(H,183,213)(H,184,220)(H,185,221)(H,186,223)(H,205,206)
InChIKey
URGZBUPIVSHGEI-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)CO)C(O)C)CCC(=O)N)Cc1ccccc1)C(O)C)Cc1[nH]cnc1)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)CC(C)C)CC(=O)N
Isomeric Smiles
CCC(C)C(C(=O)NCC(=O)NC(C(C)C)C(=O)NCC(=O)NC(C)C(=O)N1CCCC1C(=O)N)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(C(C)O)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C1CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CO)CC(C)C)CC(=O)N)N
Calculated Properties
JChem
Acid pKa
3.6298256
H Acceptors
49
H Donor
46
LogD (pH = 5.5)
-25.573425
LogD (pH = 7.4)
-23.4457
Log P
-23.094376
Molar Refractivity
841.1079
Polarizability
330.27536
Polar Surface Area
1379.83
Rotatable Bonds
92
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
No Data Available
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Molecule Details
References
Bioactivity
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