bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethylamino]-7-[[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-18-hydroxy-19-methoxy-15,17,21,23,29,30,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-(methylamino)-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;1-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]heptane-1,6-dione

C182H264N18O58S4 — CID 160776417

About bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethylamino]-7-[[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-18-hydroxy-19-methoxy-15,17,21,23,29,30,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-(methylamino)-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;1-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]heptane-1,6-dione

bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethylamino]-7-[[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-18-hydroxy-19-methoxy-15,17,21,23,29,30,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-(methylamino)-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;1-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]heptane-1,6-dione (PubChem CID 160776417) has the molecular formula C182H264N18O58S4 and a molecular weight of 3760.45 g/mol. Its IUPAC name is bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethylamino]-7-[[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-18-hydroxy-19-methoxy-15,17,21,23,29,30,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-(methylamino)-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;1-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]heptane-1,6-dione.

Molecular Properties

• Compound Name: bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethylamino]-7-[[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-18-hydroxy-19-methoxy-15,17,21,23,29,30,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-(methylamino)-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;1-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]heptane-1,6-dione
• PubChem CID: 160776417
• Molecular Formula: C182H264N18O58S4
• Molecular Weight: 3760.45 g/mol
• Exact Mass: 3757.71
• IUPAC Name: bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethylamino]-7-[[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-18-hydroxy-19-methoxy-15,17,21,23,29,30,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-(methylamino)-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;1-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]heptane-1,6-dione
• SMILES: CC(=O)CCCCC(=O)c1ccc(CCc2cnc3nc(C)[nH]c(=O)c3n2)cc1.CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](COC=O)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)CNC(=O)OCCSSCCNC(=O)[C@H](CNC(=O)CCSSCCOC(=O)OCCO[C@@H]5CC[C@@H](C[C@@H](C)[C@@H]6CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C(/C)[C@@H](C)C[C@@H]7CC[C@@H](C)[C@@H](O7)C(=O)C(=O)N7CCCC[C@H]7C(=O)O6)C[C@H]5C)CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=C=O.O=C=O
• InChI: InChI=1S/C158H240N14O51S4.C22H24N4O3.2CO2/c1-16-154(213)73-97-74-156(85-217-86-176,143-103(45-52-170(80-97)84-154)102-28-21-22-29-106(102)166-143)105-70-104-111(71-124(105)215-14)169(13)150-157(104)48-53-171-50-25-47-155(17-2,149(157)171)151(210)158(150,214)125(187)79-165-152(211)219-56-60-227-225-59-49-160-144(205)100(69-115(180)109(38-42-128(190)164-78-118(183)136(200)139(203)121(186)83-175)168-146(207)99(34-44-131(194)195)68-114(179)108(37-41-127(189)163-77-117(182)135(199)138(202)120(185)82-174)167-145(206)98(33-43-130(192)193)67-113(178)107(159-12)36-40-126(188)162-76-116(181)134(198)137(201)119(184)81-173)75-161-129(191)46-58-224-226-61-57-221-153(212)220-55-54-218-122-39-32-96(64-92(122)8)65-93(9)123-72-112(177)91(7)63-95(11)133(197)142(216-15)132(196)94(10)62-87(3)26-19-18-20-27-88(4)90(6)66-101-35-31-89(5)141(222-101)140(204)147(208)172-51-24-23-30-110(172)148(209)223-123;1-14(27)5-3-4-6-19(28)17-10-7-16(8-11-17)9-12-18-13-23-21-20(26-18)22(29)25-15(2)24-21;2*2-1-3/h18-22,25-29,47,63,70-71,86-87,89-94,96-101,107-110,116-123,133-139,141-142,149-151,159,166,173-175,181-186,197-203,210,213-214H,16-17,23-24,30-46,48-62,64-69,72-85H2,1-15H3,(H,160,205)(H,161,191)(H,162,188)(H,163,189)(H,164,190)(H,165,211)(H,167,206)(H,168,207)(H,192,193)(H,194,195);7-8,10-11,13H,3-6,9,12H2,1-2H3,(H,23,24,25,29);;/b20-18-,26-19-,88-27-,95-63-;;;/t87-,89-,90+,91-,92-,93-,94-,96-,97-,98-,99-,100+,101+,107+,108+,109+,110+,116+,117+,118+,119-,120-,121-,122-,123+,133-,134-,135-,136-,137-,138-,139-,141-,142+,149+,150-,151-,154+,155-,156+,157-,158+;;;/m1.../s1
• InChIKey: RZZSEFBLEDWSOI-UUHSJMKVSA-N
• XLogP: 4.20
• TPSA: 1177.34 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 67
• Rotatable Bonds: 91
• Heavy Atoms: 262
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3760.45
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	67

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethylamino]-7-[[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-18-hydroxy-19-methoxy-15,17,21,23,29,30,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-(methylamino)-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;1-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]heptane-1,6-dione?

The IUPAC name of bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethylamino]-7-[[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-18-hydroxy-19-methoxy-15,17,21,23,29,30,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-(methylamino)-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;1-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]heptane-1,6-dione (CID 160776417) is bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethylamino]-7-[[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-18-hydroxy-19-methoxy-15,17,21,23,29,30,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-(methylamino)-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;1-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]heptane-1,6-dione.

What is the SMILES notation for bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethylamino]-7-[[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-18-hydroxy-19-methoxy-15,17,21,23,29,30,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-(methylamino)-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;1-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]heptane-1,6-dione?

The canonical SMILES for bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethylamino]-7-[[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-18-hydroxy-19-methoxy-15,17,21,23,29,30,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-(methylamino)-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;1-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]heptane-1,6-dione is CC(=O)CCCCC(=O)c1ccc(CCc2cnc3nc(C)[nH]c(=O)c3n2)cc1.CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](COC=O)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)CNC(=O)OCCSSCCNC(=O)[C@H](CNC(=O)CCSSCCOC(=O)OCCO[C@@H]5CC[C@@H](C[C@@H](C)[C@@H]6CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C(/C)[C@@H](C)C[C@@H]7CC[C@@H](C)[C@@H](O7)C(=O)C(=O)N7CCCC[C@H]7C(=O)O6)C[C@H]5C)CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=C=O.O=C=O.

What is the InChIKey of bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethylamino]-7-[[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-18-hydroxy-19-methoxy-15,17,21,23,29,30,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-(methylamino)-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;1-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]heptane-1,6-dione?

The InChIKey is RZZSEFBLEDWSOI-UUHSJMKVSA-N. The full InChI is InChI=1S/C158H240N14O51S4.C22H24N4O3.2CO2/c1-16-154(213)73-97-74-156(85-217-86-176,143-103(45-52-170(80-97)84-154)102-28-21-22-29-106(102)166-143)105-70-104-111(71-124(105)215-14)169(13)150-157(104)48-53-171-50-25-47-155(17-2,149(157)171)151(210)158(150,214)125(187)79-165-152(211)219-56-60-227-225-59-49-160-144(205)100(69-115(180)109(38-42-128(190)164-78-118(183)136(200)139(203)121(186)83-175)168-146(207)99(34-44-131(194)195)68-114(179)108(37-41-127(189)163-77-117(182)135(199)138(202)120(185)82-174)167-145(206)98(33-43-130(192)193)67-113(178)107(159-12)36-40-126(188)162-76-116(181)134(198)137(201)119(184)81-173)75-161-129(191)46-58-224-226-61-57-221-153(212)220-55-54-218-122-39-32-96(64-92(122)8)65-93(9)123-72-112(177)91(7)63-95(11)133(197)142(216-15)132(196)94(10)62-87(3)26-19-18-20-27-88(4)90(6)66-101-35-31-89(5)141(222-101)140(204)147(208)172-51-24-23-30-110(172)148(209)223-123;1-14(27)5-3-4-6-19(28)17-10-7-16(8-11-17)9-12-18-13-23-21-20(26-18)22(29)25-15(2)24-21;2*2-1-3/h18-22,25-29,47,63,70-71,86-87,89-94,96-101,107-110,116-123,133-139,141-142,149-151,159,166,173-175,181-186,197-203,210,213-214H,16-17,23-24,30-46,48-62,64-69,72-85H2,1-15H3,(H,160,205)(H,161,191)(H,162,188)(H,163,189)(H,164,190)(H,165,211)(H,167,206)(H,168,207)(H,192,193)(H,194,195);7-8,10-11,13H,3-6,9,12H2,1-2H3,(H,23,24,25,29);;/b20-18-,26-19-,88-27-,95-63-;;;/t87-,89-,90+,91-,92-,93-,94-,96-,97-,98-,99-,100+,101+,107+,108+,109+,110+,116+,117+,118+,119-,120-,121-,122-,123+,133-,134-,135-,136-,137-,138-,139-,141-,142+,149+,150-,151-,154+,155-,156+,157-,158+;;;/m1.../s1.

What are the key properties of bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethylamino]-7-[[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-18-hydroxy-19-methoxy-15,17,21,23,29,30,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-(methylamino)-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;1-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]heptane-1,6-dione?

bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethylamino]-7-[[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-18-hydroxy-19-methoxy-15,17,21,23,29,30,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-(methylamino)-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;1-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]heptane-1,6-dione has a molecular weight of 3760.45 g/mol, XLogP of 4.20, 91 rotatable bonds, 32 hydrogen bond donors, and 67 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethylamino]-7-[[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-18-hydroxy-19-methoxy-15,17,21,23,29,30,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-(methylamino)-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;1-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]heptane-1,6-dione is sourced from PubChem (CID 160776417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).