3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[[5-[[(2S)-1-[[(2S)-1-[4-[[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid;carbon dioxide;molecular hydrogen

C168H238N45O57P2S3- — CID 162009486

IUPAC3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[[5-[[(2S)-1-[[(2S)-1-[4-[[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid;carbon dioxide;molecular hydrogen
SMILESCC[C@@H]1NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](NC(=O)[C@H](C)NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCNC(=O)CCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc3ccc(COC(=O)N(C)CCN(C)C(=O)O[C@@H]4[C@@H]5OP(=O)(O)OC[C@H]6O[C@@H](n7cnc8c(N)ncnc87)[C@H](O)[C@@H]6OP(=O)([O-])OC[C@H]5O[C@H]4n4cnc5c(=O)[nH]c(N)nc54)cc3)C(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@H](C)C(=O)N2)CSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O.O=C=O.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C167H229N45O55P2S3.CO2.5H2/c1-22-101-147(239)190-108(62-130(230)231)154(246)188-104(58-90-31-24-23-25-32-90)151(243)187-105(59-91-42-46-99(213)47-43-91)152(244)191-109(63-131(232)233)155(247)196-139(167(7,8)9)160(252)192-110(141(170)235)80-270-77-93-55-94-57-95(56-93)79-272-82-112(157(249)183-101)194-146(238)89(6)180-150(242)106(60-97-35-28-34-96-33-26-27-36-100(96)97)189-149(241)103(48-49-129(228)229)184-153(245)107(61-115(168)214)186-145(237)88(5)181-156(248)111(81-271-78-94)193-144(236)87(4)179-118(217)64-201(12)120(219)66-203(14)122(221)68-205(16)124(223)70-207(18)126(225)72-209(20)128(227)73-210(21)127(226)71-208(19)125(224)69-206(17)123(222)67-204(15)121(220)65-202(13)119(218)50-52-173-116(215)38-29-39-117(216)195-132(86(2)3)158(250)185-102(37-30-51-174-164(172)253)148(240)182-98-44-40-92(41-45-98)74-260-165(254)199(10)53-54-200(11)166(255)265-138-137-114(264-162(138)212-85-178-134-143(212)197-163(171)198-159(134)251)76-262-268(256,257)266-136-113(75-261-269(258,259)267-137)263-161(135(136)234)211-84-177-133-140(169)175-83-176-142(133)211;2-1-3;;;;;/h23-28,31-36,40-47,55-57,83-89,101-114,132,135-139,161-162,213,234H,22,29-30,37-39,48-54,58-82H2,1-21H3,(H2,168,214)(H2,170,235)(H,173,215)(H,179,217)(H,180,242)(H,181,248)(H,182,240)(H,183,249)(H,184,245)(H,185,250)(H,186,237)(H,187,243)(H,188,246)(H,189,241)(H,190,239)(H,191,244)(H,192,252)(H,193,236)(H,194,238)(H,195,216)(H,196,247)(H,228,229)(H,230,231)(H,232,233)(H,256,257)(H,258,259)(H2,169,175,176)(H3,172,174,253)(H3,171,197,198,251);;5*1H/p-1/t87-,88+,89+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113+,114+,132-,135+,136+,137+,138+,139+,161+,162+;;;;;;/m0....../s1
InChIKeyYTGXLIZYFHBISP-IFASLSQCSA-M
MW3958.16 g/mol
LogP-8.73
Rot. Bonds65

About 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[[5-[[(2S)-1-[[(2S)-1-[4-[[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid;carbon dioxide;molecular hydrogen

3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[[5-[[(2S)-1-[[(2S)-1-[4-[[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid;carbon dioxide;molecular hydrogen (PubChem CID 162009486) has the molecular formula C168H238N45O57P2S3- and a molecular weight of 3958.16 g/mol. Its IUPAC name is 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[[5-[[(2S)-1-[[(2S)-1-[4-[[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid;carbon dioxide;molecular hydrogen.

Molecular Properties

Compound Name3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[[5-[[(2S)-1-[[(2S)-1-[4-[[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid;carbon dioxide;molecular hydrogen
PubChem CID162009486
Molecular FormulaC168H238N45O57P2S3-
Molecular Weight3958.16 g/mol
Exact Mass3955.58
IUPAC Name3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[[5-[[(2S)-1-[[(2S)-1-[4-[[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid;carbon dioxide;molecular hydrogen
SMILESCC[C@@H]1NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](NC(=O)[C@H](C)NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCNC(=O)CCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc3ccc(COC(=O)N(C)CCN(C)C(=O)O[C@@H]4[C@@H]5OP(=O)(O)OC[C@H]6O[C@@H](n7cnc8c(N)ncnc87)[C@H](O)[C@@H]6OP(=O)([O-])OC[C@H]5O[C@H]4n4cnc5c(=O)[nH]c(N)nc54)cc3)C(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@H](C)C(=O)N2)CSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O.O=C=O.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C167H229N45O55P2S3.CO2.5H2/c1-22-101-147(239)190-108(62-130(230)231)154(246)188-104(58-90-31-24-23-25-32-90)151(243)187-105(59-91-42-46-99(213)47-43-91)152(244)191-109(63-131(232)233)155(247)196-139(167(7,8)9)160(252)192-110(141(170)235)80-270-77-93-55-94-57-95(56-93)79-272-82-112(157(249)183-101)194-146(238)89(6)180-150(242)106(60-97-35-28-34-96-33-26-27-36-100(96)97)189-149(241)103(48-49-129(228)229)184-153(245)107(61-115(168)214)186-145(237)88(5)181-156(248)111(81-271-78-94)193-144(236)87(4)179-118(217)64-201(12)120(219)66-203(14)122(221)68-205(16)124(223)70-207(18)126(225)72-209(20)128(227)73-210(21)127(226)71-208(19)125(224)69-206(17)123(222)67-204(15)121(220)65-202(13)119(218)50-52-173-116(215)38-29-39-117(216)195-132(86(2)3)158(250)185-102(37-30-51-174-164(172)253)148(240)182-98-44-40-92(41-45-98)74-260-165(254)199(10)53-54-200(11)166(255)265-138-137-114(264-162(138)212-85-178-134-143(212)197-163(171)198-159(134)251)76-262-268(256,257)266-136-113(75-261-269(258,259)267-137)263-161(135(136)234)211-84-177-133-140(169)175-83-176-142(133)211;2-1-3;;;;;/h23-28,31-36,40-47,55-57,83-89,101-114,132,135-139,161-162,213,234H,22,29-30,37-39,48-54,58-82H2,1-21H3,(H2,168,214)(H2,170,235)(H,173,215)(H,179,217)(H,180,242)(H,181,248)(H,182,240)(H,183,249)(H,184,245)(H,185,250)(H,186,237)(H,187,243)(H,188,246)(H,189,241)(H,190,239)(H,191,244)(H,192,252)(H,193,236)(H,194,238)(H,195,216)(H,196,247)(H,228,229)(H,230,231)(H,232,233)(H,256,257)(H,258,259)(H2,169,175,176)(H3,172,174,253)(H3,171,197,198,251);;5*1H/p-1/t87-,88+,89+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113+,114+,132-,135+,136+,137+,138+,139+,161+,162+;;;;;;/m0....../s1
InChIKeyYTGXLIZYFHBISP-IFASLSQCSA-M
XLogP-8.73
TPSA1434.90 Ų
H-Bond Donors32
H-Bond Acceptors65
Rotatable Bonds65
Heavy Atoms275
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003958.16
LogP ≤ 5-8.73
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1065

Analyze 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[[5-[[(2S)-1-[[(2S)-1-[4-[[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid;carbon dioxide;molecular hydrogen with MolForge

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Related Compounds

3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[[5-[[(2S)-1-[[(2S)-1-[4-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-yl]oxycarbonyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid
CID 159342173
3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[[5-[[(2S)-1-[[(2S)-1-[4-[[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid;carbon dioxide
CID 159452071
3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[4-[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]ethyldisulfanyl]pentanoylamino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid
CID 158773088
3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[4-[2-[[9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyldisulfanyl]pentanoylamino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid
CID 160716250
3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[3-[1-[2-[[(2S)-1-[[(2S)-1-[4-[[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-18-fluoro-12-hydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]triazol-4-yl]propanoylamino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid
CID 155613889
3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[4-[2-[[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,18-trihydroxy-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyldisulfanyl]pentanoylamino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid;carbon dioxide
CID 158224709
3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[4-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-yl]oxycarbonylamino]ethyldisulfanyl]pentanoylamino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid
CID 161350410
3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[4-[2-[[2-(5,6-dimethyl-9-oxoxanthen-4-yl)acetyl]amino]ethyldisulfanyl]pentanoylamino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid;carbon dioxide;molecular hydrogen
CID 158415078
3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[[5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[5-(carboxymethyl)-4-methyl-9-oxoxanthen-3-yl]methoxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid;carbon dioxide
CID 161314215
bis(3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid);[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(3-oxopropylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-4-yl]acetate;bis(carbon dioxide);2-[[5-oxo-5-(3-oxopropylamino)pentan-2-yl]disulfanyl]ethyl N-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-yl]carbamate
CID 162001448
3-[(7R,10S,13S,16S,19S,22S,25S,28S,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-46-[(3S)-3-[[2-[3-[3-[1-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]triazol-4-yl]propanoylamino]propanoyl-methylamino]acetyl]amino]-2-oxobutyl]-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid
CID 155608169
3-[40-(2-amino-2-oxoethyl)-19-benzyl-46-[2-[[2-[3-(butanoylamino)propanoyl-methylamino]acetyl]amino]propanoylamino]-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propanoylamino)heptanoyl]amino]phenyl]methylsulfanyl]propanoyl-methylamino]propanoate
CID 167650262

Frequently Asked Questions

What is the IUPAC name of 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[[5-[[(2S)-1-[[(2S)-1-[4-[[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid;carbon dioxide;molecular hydrogen?
The IUPAC name of 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[[5-[[(2S)-1-[[(2S)-1-[4-[[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid;carbon dioxide;molecular hydrogen (CID 162009486) is 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[[5-[[(2S)-1-[[(2S)-1-[4-[[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid;carbon dioxide;molecular hydrogen.
What is the SMILES notation for 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[[5-[[(2S)-1-[[(2S)-1-[4-[[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid;carbon dioxide;molecular hydrogen?
The canonical SMILES for 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[[5-[[(2S)-1-[[(2S)-1-[4-[[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid;carbon dioxide;molecular hydrogen is CC[C@@H]1NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](NC(=O)[C@H](C)NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCNC(=O)CCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc3ccc(COC(=O)N(C)CCN(C)C(=O)O[C@@H]4[C@@H]5OP(=O)(O)OC[C@H]6O[C@@H](n7cnc8c(N)ncnc87)[C@H](O)[C@@H]6OP(=O)([O-])OC[C@H]5O[C@H]4n4cnc5c(=O)[nH]c(N)nc54)cc3)C(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@H](C)C(=O)N2)CSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O.O=C=O.[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[[5-[[(2S)-1-[[(2S)-1-[4-[[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid;carbon dioxide;molecular hydrogen?
The InChIKey is YTGXLIZYFHBISP-IFASLSQCSA-M. The full InChI is InChI=1S/C167H229N45O55P2S3.CO2.5H2/c1-22-101-147(239)190-108(62-130(230)231)154(246)188-104(58-90-31-24-23-25-32-90)151(243)187-105(59-91-42-46-99(213)47-43-91)152(244)191-109(63-131(232)233)155(247)196-139(167(7,8)9)160(252)192-110(141(170)235)80-270-77-93-55-94-57-95(56-93)79-272-82-112(157(249)183-101)194-146(238)89(6)180-150(242)106(60-97-35-28-34-96-33-26-27-36-100(96)97)189-149(241)103(48-49-129(228)229)184-153(245)107(61-115(168)214)186-145(237)88(5)181-156(248)111(81-271-78-94)193-144(236)87(4)179-118(217)64-201(12)120(219)66-203(14)122(221)68-205(16)124(223)70-207(18)126(225)72-209(20)128(227)73-210(21)127(226)71-208(19)125(224)69-206(17)123(222)67-204(15)121(220)65-202(13)119(218)50-52-173-116(215)38-29-39-117(216)195-132(86(2)3)158(250)185-102(37-30-51-174-164(172)253)148(240)182-98-44-40-92(41-45-98)74-260-165(254)199(10)53-54-200(11)166(255)265-138-137-114(264-162(138)212-85-178-134-143(212)197-163(171)198-159(134)251)76-262-268(256,257)266-136-113(75-261-269(258,259)267-137)263-161(135(136)234)211-84-177-133-140(169)175-83-176-142(133)211;2-1-3;;;;;/h23-28,31-36,40-47,55-57,83-89,101-114,132,135-139,161-162,213,234H,22,29-30,37-39,48-54,58-82H2,1-21H3,(H2,168,214)(H2,170,235)(H,173,215)(H,179,217)(H,180,242)(H,181,248)(H,182,240)(H,183,249)(H,184,245)(H,185,250)(H,186,237)(H,187,243)(H,188,246)(H,189,241)(H,190,239)(H,191,244)(H,192,252)(H,193,236)(H,194,238)(H,195,216)(H,196,247)(H,228,229)(H,230,231)(H,232,233)(H,256,257)(H,258,259)(H2,169,175,176)(H3,172,174,253)(H3,171,197,198,251);;5*1H/p-1/t87-,88+,89+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113+,114+,132-,135+,136+,137+,138+,139+,161+,162+;;;;;;/m0....../s1.
What are the key properties of 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[[5-[[(2S)-1-[[(2S)-1-[4-[[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid;carbon dioxide;molecular hydrogen?
3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[[5-[[(2S)-1-[[(2S)-1-[4-[[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid;carbon dioxide;molecular hydrogen has a molecular weight of 3958.16 g/mol, XLogP of -8.73, 65 rotatable bonds, 32 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[[5-[[(2S)-1-[[(2S)-1-[4-[[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid;carbon dioxide;molecular hydrogen is sourced from PubChem (CID 162009486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).