Molecule

ID:129495

General Information
Structure
Loading...
Molecular Formula
C₁₇₇H₂₈₁N₄₇O₅₀S₇
Molecular Mass
4091.86494
Exact Mass
4088.89354023
Charge
0
InChI
InChI=1S/C177H281N47O50S7/c1-17-92(10)141(222-159(256)116(71-99-42-22-19-23-43-99)207-169(266)136(184)96(14)226)173(270)210-120(76-135(238)239)160(257)219-138(89(4)5)171(268)209-119(75-134(236)237)157(254)216-127(87-280)167(264)223-142(97(15)227)174(271)220-139(90(6)7)172(269)211-121(81-225)161(258)199-109(49-29-35-64-181)151(248)202-112(58-59-132(232)233)154(251)215-125(85-278)166(263)206-117(73-101-77-188-104-45-25-24-44-103(101)104)155(252)194-95(13)175(272)224-68-39-53-128(224)168(265)217-126(86-279)164(261)200-108(48-28-34-63-180)148(245)193-93(11)143(240)192-94(12)144(241)204-114(70-98-40-20-18-21-41-98)147(244)191-80-131(231)218-137(88(2)3)170(267)208-118(74-133(234)235)156(253)197-105(52-38-67-187-177(185)186)145(242)189-78-129(229)196-107(47-27-33-62-179)150(247)212-123(83-276)163(260)203-113(60-69-281-16)146(243)190-79-130(230)195-106(46-26-32-61-178)149(246)198-110(50-30-36-65-182)152(249)213-122(82-275)162(259)201-111(51-31-37-66-183)153(250)214-124(84-277)165(262)205-115(72-100-54-56-102(228)57-55-100)158(255)221-140(91(8)9)176(273)274/h18-25,40-45,54-57,77,88-97,105-128,136-142,188,225-228,275-280H,17,26-39,46-53,58-76,78-87,178-184H2,1-16H3,(H,189,242)(H,190,243)(H,191,244)(H,192,240)(H,193,245)(H,194,252)(H,195,230)(H,196,229)(H,197,253)(H,198,246)(H,199,258)(H,200,261)(H,201,259)(H,202,248)(H,203,260)(H,204,241)(H,205,262)(H,206,263)(H,207,266)(H,208,267)(H,209,268)(H,210,270)(H,211,269)(H,212,247)(H,213,249)(H,214,250)(H,215,251)(H,216,254)(H,217,265)(H,218,231)(H,219,257)(H,220,271)(H,221,255)(H,222,256)(H,223,264)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,273,274)(H4,185,186,187)
InChIKey
IYKSHBADGOZWIF-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C(C)C)Cc1ccc(cc1)O)CS)CCCCN)CS)CCCCN)CCCCN)CCSC)CS)CCCCN)CCCNC(=N)N)CC(=O)O)C(C)C)Cc1ccccc1)C)C)NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(C(O)C)N)Cc1ccccc1)CC(=O)O)CC(=O)O)CS)CO)CCCCN)CCC(=O)O)CS)C)CS
Isomeric Smiles
CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CS)C(=O)NC(CCSC)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(C(C)O)N
Calculated Properties
JChem
Acid pKa
2.927937
H Acceptors
60
H Donor
61
LogD (pH = 5.5)
-24.219757
LogD (pH = 7.4)
-27.683655
Log P
-21.995317
Molar Refractivity
1041.6443
Polarizability
406.47812
Polar Surface Area
1566.06
Rotatable Bonds
135
Lipinski's Rule of Five
false
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...