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6.4057 7.1486 10.9681 11.7057 7.4657 7.6548 5.816 5.0731 22.3954 21.7395 23.0926 10.8959 9.9853 11.4538 10.7162 12.4628 4.7914 5.5343 27.2858 27.6537 27.2751 8.9041 21.522 21.3068 9.383 26.8516 9.6791 24.9487 23.9447 10.7357 11.5476 29.2589 28.8802 15.8115 23.6863 3.7777 20.1089 27.4808 26.6842 25.5129 16.2461 14.5365 17.0134 17.2264 6.2106 6.4654 28.5078 30.6283 7.4622 9.3018 10.2956 7.9319 2 2.1634 3.3508 15.7572 16.7968 9.2566 9.0317 4.2131 2.4684 -2.1221 -1.3907 4.5584 6.6509 1.4214 9.5115 9.4366 12.4092 0.4651 -3.6417 7.7325 10.2923 13.5401 -3.5849 8.17 12.0195 6.7489 6.4138 -6.4538 8.4532 2.808 -6.7404 5.9685 10.2414 -0.016 -2.2296 4.738 -4.9039 -2.929 9.7027 0.3925 2.7236 5.8344 9.3685 5.014 -7.8244 3.1227 -9.2062 8.1859 4.5774 -6.1765 5.9321 -10.8396 -11.3353 -11.8702 5.8379 3.4855 10.0471 8.0852 0.9149 12.1151 9.1303 -1.2226 7.1276 5.9115 -3.1352 12.3413 10.1703 5.9648 6.0626 9.3624 -4.7661 0.8894 4.45 -2.8009 -7.9216 9.0534 -5.9274 -2.023 0.8737 2.5997 -4.2519 0.4341 -7.2556 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220 220 226 0 Compound Canonicalized 5 2010.09.10 0 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 7860 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 54 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 51 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 45 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371F07FFE00700000000000000000000000000162C00000300000000000000000010000001E04100800000D2CE5D806B30E83C00200A802A1D23800020000A020000988818E08888A763E8AD9339470002EF733989807BFCBE0AE20000000000000004000000000000000000000000000 InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C132H211N47O43S6/c1-10-62(7)100-124(218)166-73(40-60(3)4)112(206)159-68(31-32-89(134)184)102(196)67(20-14-34-144-128(136)137)104(198)169-82-55-224-225-56-83-119(213)160-69(22-15-35-145-129(138)139)105(199)148-46-93(188)156-75(42-90(135)185)106(200)149-47-92(187)155-74(41-65-27-29-66(183)30-28-65)113(207)170-81-54-223-227-58-85(172-115(209)77(44-98(194)195)165-116(210)80(53-182)167-114(208)76(43-97(192)193)164-110(204)72(24-17-37-147-131(142)143)161-109(203)71(162-118(82)212)23-16-36-146-130(140)141)126(220)178-38-18-25-87(178)121(215)152-45-91(186)154-64(9)103(197)168-84(120(214)176-101(63(8)11-2)125(219)171-83)57-226-228-59-86(127(221)179-39-19-26-88(179)122(216)163-70(111(205)175-100)21-12-13-33-133)173-123(217)99(61(5)6)174-96(191)50-153-132(222)177-117(211)79(52-181)158-95(190)48-150-107(201)78(51-180)157-94(189)49-151-108(81)202/h27-30,60-64,67-88,99-101,180-183H,10-26,31-59,133H2,1-9H3,(H2,134,184)(H2,135,185)(H,148,199)(H,149,200)(H,150,201)(H,151,202)(H,152,215)(H,154,186)(H,155,187)(H,156,188)(H,157,189)(H,158,190)(H,159,206)(H,160,213)(H,161,203)(H,162,212)(H,163,216)(H,164,204)(H,165,210)(H,166,218)(H,167,208)(H,168,197)(H,169,198)(H,170,207)(H,171,219)(H,172,209)(H,173,217)(H,174,191)(H,175,205)(H,176,214)(H,192,193)(H,194,195)(H4,136,137,144)(H4,138,139,145)(H4,140,141,146)(H4,142,143,147)(H2,153,177,211,222)/t62-,63-,64-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,99-,100-,101-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 HVTWPEHROVONCI-CLCOVSNFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -16.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3335.412669 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C132H211N47O43S6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3336.76684 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCC(C)C1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(NC(=O)CNC(=O)C5CCCN5C4=O)C)C(=O)N6CCCC6C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)C(C(=O)N3)CCCNC(=N)N)CCC(=O)N)CC(C)C)C(C)CC)CCCCN)C(C)C)CO)CO)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC2=O)CCCNC(=N)N)CC(=O)N)CC7=CC=C(C=C7)O)CC(=O)O)CO)CC(=O)O)CCCNC(=N)N)CCCNC(=N)N SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]5CCCN5C4=O)C)C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H](C(=O)N3)CCCNC(=N)N)CCC(=O)N)CC(C)C)[C@@H](C)CC)CCCCN)C(C)C)CO)CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC2=O)CCCNC(=N)N)CC(=O)N)CC7=CC=C(C=C7)O)CC(=O)O)CO)CC(=O)O)CCCNC(=N)N)CCCNC(=N)N Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 1600 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3334.409315 228 28 28 0 0 0 0 0 1 1001