Also known as: Dtxsid60192536

Molecular Formula

C₂₀₉H₃₁₂N₅₆O₆₀S

Molecular Weight

4601 g/mol

InChI Key

UXTMGOKKKZOAEF-ZTIPCJHQSA-N

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

acetic acid;(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2.1.2 InChI

InChI=1S/C207H308N56O58S.C2H4O2/c1-108(2)89-140(186(302)241-136(70-75-163(279)280)181(297)254-149(204(320)321)94-117-43-20-15-21-44-117)250-193(309)152-54-35-86-262(152)202(318)147(92-116-41-18-14-19-42-116)252-171(287)114(11)230-174(290)134(68-73-161(275)276)235-170(286)113(10)231-191(307)150(105-265)255-182(298)133(66-71-156(213)269)240-190(306)146(98-165(283)284)249-179(295)132(67-72-160(273)274)233-157(270)101-225-169(285)112(9)229-185(301)145(97-164(281)282)251-194(310)153-55-36-87-263(153)203(319)148(93-119-60-64-123(268)65-61-119)253-199(315)167(110(5)6)257-184(300)129(49-26-30-79-210)243-198(314)168(111(7)8)259-196(312)155-57-38-85-261(155)201(317)139(53-34-83-223-207(218)219)244-177(293)130(51-32-81-221-205(214)215)237-176(292)128(48-25-29-78-209)236-175(291)127(47-24-28-77-208)232-158(271)103-227-197(313)166(109(3)4)258-195(311)154-56-37-84-260(154)200(316)138(50-27-31-80-211)234-159(272)102-226-173(289)143(95-120-99-224-126-46-23-22-45-124(120)126)247-178(294)131(52-33-82-222-206(216)217)238-187(303)142(90-115-39-16-13-17-40-115)246-189(305)144(96-121-100-220-107-228-121)248-180(296)135(69-74-162(277)278)239-183(299)137(76-88-322-12)242-192(308)151(106-266)256-188(304)141(245-172(288)125(212)104-264)91-118-58-62-122(267)63-59-118;1-2(3)4/h13-23,39-46,58-65,99-100,107-114,125,127-155,166-168,224,264-268H,24-38,47-57,66-98,101-106,208-212H2,1-12H3,(H2,213,269)(H,220,228)(H,225,285)(H,226,289)(H,227,313)(H,229,301)(H,230,290)(H,231,307)(H,232,271)(H,233,270)(H,234,272)(H,235,286)(H,236,291)(H,237,292)(H,238,303)(H,239,299)(H,240,306)(H,241,302)(H,242,308)(H,243,314)(H,244,293)(H,245,288)(H,246,305)(H,247,294)(H,248,296)(H,249,295)(H,250,309)(H,251,310)(H,252,287)(H,253,315)(H,254,297)(H,255,298)(H,256,304)(H,257,300)(H,258,311)(H,259,312)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,320,321)(H4,214,215,221)(H4,216,217,222)(H4,218,219,223);1H3,(H,3,4)/t112-,113-,114-,125-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,166-,167-,168-;/m0./s1

2.1.3 InChI Key

UXTMGOKKKZOAEF-ZTIPCJHQSA-N

2.1.4 Canonical SMILES

CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C4CCCN4C(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C6CCCN6C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(C(C)C)NC(=O)C7CCCN7C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC8=CNC9=CC=CC=C98)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CN=CN1)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CO)N.CC(=O)O

2.1.5 Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC8=CNC9=CC=CC=C98)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CO)N.CC(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Dtxsid60192536

2.3 Create Date

2007-07-03

3 Chemical and Physical Properties

Molecular Formula	C₂₀₉H₃₁₂N₅₆O₆₀S
Molecular Weight	4601 g/mol
Hydrogen Bond Donor Count	64
Hydrogen Bond Acceptor Count	70
Rotatable Bond Count	148
Exact Mass	4600.2872122 g/mol
Monoisotopic Mass	4598.2805025 g/mol
Topological Polar Surface Area	1900 Å²
Heavy Atom Count	326
Formal Charge	0
Complexity	11200
Isotope Atom Count	0
Defined Atom Stereocenter Count	36
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Seractide Acetate

Seractide Acetate

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