(2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;(2R,5S,6R,7S,8R)-5-[[(2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6,7,8,9-tetrahydroxy-2-methyl-4-oxononanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;tris(carbon dioxide)

C165H209N25O50S4 — CID 157462948

IUPAC(2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;(2R,5S,6R,7S,8R)-5-[[(2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6,7,8,9-tetrahydroxy-2-methyl-4-oxononanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;tris(carbon dioxide)
SMILESCC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](CC(=O)[C@@H](NC(=O)CC[C@H](CC(=O)c5ccc(CCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](CC(=O)[C@@H](NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CC[C@H](CC(=O)c5ccc(CCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C86H113N13O25S2.C76H96N12O19S2.3CO2/c1-7-83(121)36-45-35-82(4,70-51(22-26-98(38-45)42-83)50-12-9-10-13-54(50)90-70)53-33-52-55(34-61(53)123-6)97(5)77-85(52)24-27-99-25-11-23-84(8-2,76(85)99)78(118)86(77,122)79(119)95-96-81(120)124-28-29-125-126-41-48(75(116)117)32-58(104)64(69(111)67(109)60(106)40-101)92-72(112)43(3)30-57(103)63(68(110)66(108)59(105)39-100)91-62(107)21-19-47(74(114)115)31-56(102)46-17-14-44(15-18-46)16-20-49-37-88-71-65(89-49)73(113)94-80(87)93-71;1-6-73(104)34-41-33-72(3,61-47(21-25-87(36-41)39-73)46-11-8-9-12-50(46)80-61)49-31-48-51(32-55(49)106-5)86(4)67-75(48)23-26-88-24-10-22-74(7-2,66(75)88)68(101)76(67,105)69(102)84-85-71(103)107-27-28-108-109-38-44(65(99)100)30-53(91)57(60(95)59(94)54(92)37-89)81-56(93)20-18-43(64(97)98)29-52(90)42-16-13-40(14-17-42)15-19-45-35-78-62-58(79-45)63(96)83-70(77)82-62;3*2-1-3/h9-15,17-18,23,33-34,37,43,45,47-48,59-60,63-64,66-69,76-78,90,100-101,105-106,108-111,118,121-122H,7-8,16,19-22,24-32,35-36,38-42H2,1-6H3,(H,91,107)(H,92,112)(H,95,119)(H,96,120)(H,114,115)(H,116,117)(H3,87,88,93,94,113);8-14,16-17,22,31-32,35,41,43-44,54,57,59-60,66-68,80,89,92,94-95,101,104-105H,6-7,15,18-21,23-30,33-34,36-39H2,1-5H3,(H,81,93)(H,84,102)(H,85,103)(H,97,98)(H,99,100)(H3,77,78,82,83,96);;;/t43-,45+,47-,48+,59-,60-,63-,64-,66-,67-,68-,69-,76+,77-,78-,82-,83+,84-,85-,86+;41-,43+,44-,54+,57+,59+,60+,66-,67+,68+,72+,73-,74+,75+,76-;;;/m10.../s1
InChIKeyBUDKKGHVLGSYSK-IOBBLAGTSA-N
MW3470.88 g/mol
LogP0.61
Rot. Bonds69

About (2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;(2R,5S,6R,7S,8R)-5-[[(2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6,7,8,9-tetrahydroxy-2-methyl-4-oxononanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;tris(carbon dioxide)

(2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;(2R,5S,6R,7S,8R)-5-[[(2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6,7,8,9-tetrahydroxy-2-methyl-4-oxononanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;tris(carbon dioxide) (PubChem CID 157462948) has the molecular formula C165H209N25O50S4 and a molecular weight of 3470.88 g/mol. Its IUPAC name is (2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;(2R,5S,6R,7S,8R)-5-[[(2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6,7,8,9-tetrahydroxy-2-methyl-4-oxononanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;tris(carbon dioxide).

Molecular Properties

Compound Name(2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;(2R,5S,6R,7S,8R)-5-[[(2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6,7,8,9-tetrahydroxy-2-methyl-4-oxononanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;tris(carbon dioxide)
PubChem CID157462948
Molecular FormulaC165H209N25O50S4
Molecular Weight3470.88 g/mol
Exact Mass3468.35
IUPAC Name(2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;(2R,5S,6R,7S,8R)-5-[[(2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6,7,8,9-tetrahydroxy-2-methyl-4-oxononanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;tris(carbon dioxide)
SMILESCC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](CC(=O)[C@@H](NC(=O)CC[C@H](CC(=O)c5ccc(CCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](CC(=O)[C@@H](NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CC[C@H](CC(=O)c5ccc(CCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C86H113N13O25S2.C76H96N12O19S2.3CO2/c1-7-83(121)36-45-35-82(4,70-51(22-26-98(38-45)42-83)50-12-9-10-13-54(50)90-70)53-33-52-55(34-61(53)123-6)97(5)77-85(52)24-27-99-25-11-23-84(8-2,76(85)99)78(118)86(77,122)79(119)95-96-81(120)124-28-29-125-126-41-48(75(116)117)32-58(104)64(69(111)67(109)60(106)40-101)92-72(112)43(3)30-57(103)63(68(110)66(108)59(105)39-100)91-62(107)21-19-47(74(114)115)31-56(102)46-17-14-44(15-18-46)16-20-49-37-88-71-65(89-49)73(113)94-80(87)93-71;1-6-73(104)34-41-33-72(3,61-47(21-25-87(36-41)39-73)46-11-8-9-12-50(46)80-61)49-31-48-51(32-55(49)106-5)86(4)67-75(48)23-26-88-24-10-22-74(7-2,66(75)88)68(101)76(67,105)69(102)84-85-71(103)107-27-28-108-109-38-44(65(99)100)30-53(91)57(60(95)59(94)54(92)37-89)81-56(93)20-18-43(64(97)98)29-52(90)42-16-13-40(14-17-42)15-19-45-35-78-62-58(79-45)63(96)83-70(77)82-62;3*2-1-3/h9-15,17-18,23,33-34,37,43,45,47-48,59-60,63-64,66-69,76-78,90,100-101,105-106,108-111,118,121-122H,7-8,16,19-22,24-32,35-36,38-42H2,1-6H3,(H,91,107)(H,92,112)(H,95,119)(H,96,120)(H,114,115)(H,116,117)(H3,87,88,93,94,113);8-14,16-17,22,31-32,35,41,43-44,54,57,59-60,66-68,80,89,92,94-95,101,104-105H,6-7,15,18-21,23-30,33-34,36-39H2,1-5H3,(H,81,93)(H,84,102)(H,85,103)(H,97,98)(H,99,100)(H3,77,78,82,83,96);;;/t43-,45+,47-,48+,59-,60-,63-,64-,66-,67-,68-,69-,76+,77-,78-,82-,83+,84-,85-,86+;41-,43+,44-,54+,57+,59+,60+,66-,67+,68+,72+,73-,74+,75+,76-;;;/m10.../s1
InChIKeyBUDKKGHVLGSYSK-IOBBLAGTSA-N
XLogP0.61
TPSA1187.85 Ų
H-Bond Donors35
H-Bond Acceptors64
Rotatable Bonds69
Heavy Atoms244
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003470.88
LogP ≤ 50.61
H-Bond Donors ≤ 535
H-Bond Acceptors ≤ 1064

Analyze (2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;(2R,5S,6R,7S,8R)-5-[[(2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6,7,8,9-tetrahydroxy-2-methyl-4-oxononanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;tris(carbon dioxide) with MolForge

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What is the IUPAC name of (2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;(2R,5S,6R,7S,8R)-5-[[(2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6,7,8,9-tetrahydroxy-2-methyl-4-oxononanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;tris(carbon dioxide)?
The IUPAC name of (2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;(2R,5S,6R,7S,8R)-5-[[(2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6,7,8,9-tetrahydroxy-2-methyl-4-oxononanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;tris(carbon dioxide) (CID 157462948) is (2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;(2R,5S,6R,7S,8R)-5-[[(2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6,7,8,9-tetrahydroxy-2-methyl-4-oxononanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;tris(carbon dioxide).
What is the SMILES notation for (2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;(2R,5S,6R,7S,8R)-5-[[(2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6,7,8,9-tetrahydroxy-2-methyl-4-oxononanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;tris(carbon dioxide)?
The canonical SMILES for (2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;(2R,5S,6R,7S,8R)-5-[[(2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6,7,8,9-tetrahydroxy-2-methyl-4-oxononanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;tris(carbon dioxide) is CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](CC(=O)[C@@H](NC(=O)CC[C@H](CC(=O)c5ccc(CCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](CC(=O)[C@@H](NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CC[C@H](CC(=O)c5ccc(CCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=C=O.O=C=O.O=C=O.
What is the InChIKey of (2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;(2R,5S,6R,7S,8R)-5-[[(2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6,7,8,9-tetrahydroxy-2-methyl-4-oxononanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;tris(carbon dioxide)?
The InChIKey is BUDKKGHVLGSYSK-IOBBLAGTSA-N. The full InChI is InChI=1S/C86H113N13O25S2.C76H96N12O19S2.3CO2/c1-7-83(121)36-45-35-82(4,70-51(22-26-98(38-45)42-83)50-12-9-10-13-54(50)90-70)53-33-52-55(34-61(53)123-6)97(5)77-85(52)24-27-99-25-11-23-84(8-2,76(85)99)78(118)86(77,122)79(119)95-96-81(120)124-28-29-125-126-41-48(75(116)117)32-58(104)64(69(111)67(109)60(106)40-101)92-72(112)43(3)30-57(103)63(68(110)66(108)59(105)39-100)91-62(107)21-19-47(74(114)115)31-56(102)46-17-14-44(15-18-46)16-20-49-37-88-71-65(89-49)73(113)94-80(87)93-71;1-6-73(104)34-41-33-72(3,61-47(21-25-87(36-41)39-73)46-11-8-9-12-50(46)80-61)49-31-48-51(32-55(49)106-5)86(4)67-75(48)23-26-88-24-10-22-74(7-2,66(75)88)68(101)76(67,105)69(102)84-85-71(103)107-27-28-108-109-38-44(65(99)100)30-53(91)57(60(95)59(94)54(92)37-89)81-56(93)20-18-43(64(97)98)29-52(90)42-16-13-40(14-17-42)15-19-45-35-78-62-58(79-45)63(96)83-70(77)82-62;3*2-1-3/h9-15,17-18,23,33-34,37,43,45,47-48,59-60,63-64,66-69,76-78,90,100-101,105-106,108-111,118,121-122H,7-8,16,19-22,24-32,35-36,38-42H2,1-6H3,(H,91,107)(H,92,112)(H,95,119)(H,96,120)(H,114,115)(H,116,117)(H3,87,88,93,94,113);8-14,16-17,22,31-32,35,41,43-44,54,57,59-60,66-68,80,89,92,94-95,101,104-105H,6-7,15,18-21,23-30,33-34,36-39H2,1-5H3,(H,81,93)(H,84,102)(H,85,103)(H,97,98)(H,99,100)(H3,77,78,82,83,96);;;/t43-,45+,47-,48+,59-,60-,63-,64-,66-,67-,68-,69-,76+,77-,78-,82-,83+,84-,85-,86+;41-,43+,44-,54+,57+,59+,60+,66-,67+,68+,72+,73-,74+,75+,76-;;;/m10.../s1.
What are the key properties of (2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;(2R,5S,6R,7S,8R)-5-[[(2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6,7,8,9-tetrahydroxy-2-methyl-4-oxononanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;tris(carbon dioxide)?
(2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;(2R,5S,6R,7S,8R)-5-[[(2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6,7,8,9-tetrahydroxy-2-methyl-4-oxononanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;tris(carbon dioxide) has a molecular weight of 3470.88 g/mol, XLogP of 0.61, 69 rotatable bonds, 35 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;(2R,5S,6R,7S,8R)-5-[[(2R,5S,6R,7S,8R)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6,7,8,9-tetrahydroxy-2-methyl-4-oxononanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-6,7,8,9-tetrahydroxy-4-oxononanoic acid;tris(carbon dioxide) is sourced from PubChem (CID 157462948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).