(3S,4S,6R)-6-[2-[4-[(2R,5S)-5-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-2-[2-[2-[[[(1R,9R,10R,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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;tris(carbon dioxide)

C88H108N16O27S2 — CID 158111747

About (3S,4S,6R)-6-[2-[4-[(2R,5S)-5-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-2-[2-[2-[[[(1R,9R,10R,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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;tris(carbon dioxide)

(3S,4S,6R)-6-[2-[4-[(2R,5S)-5-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-2-[2-[2-[[[(1R,9R,10R,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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;tris(carbon dioxide) (PubChem CID 158111747) has the molecular formula C88H108N16O27S2 and a molecular weight of 1886.05 g/mol. Its IUPAC name is (3S,4S,6R)-6-[2-[4-[(2R,5S)-5-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-2-[2-[2-[[[(1R,9R,10R,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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;tris(carbon dioxide).

Molecular Properties

• Compound Name: (3S,4S,6R)-6-[2-[4-[(2R,5S)-5-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-2-[2-[2-[[[(1R,9R,10R,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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;tris(carbon dioxide)
• PubChem CID: 158111747
• Molecular Formula: C88H108N16O27S2
• Molecular Weight: 1886.05 g/mol
• Exact Mass: 1884.70
• IUPAC Name: (3S,4S,6R)-6-[2-[4-[(2R,5S)-5-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-2-[2-[2-[[[(1R,9R,10R,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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;tris(carbon dioxide)
• SMILES: 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)NNC(=O)OCCSSCCNC(=O)[C@@H](CC(=O)[C@H](C)NC(=O)CCCCC(=O)c5ccc(CCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)Cc5cn(CCO[C@@H]6OC(C(=O)O)[C@@H](O)[C@H](O)C6O)nn5)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C85H108N16O21S2.3CO2/c1-6-81(116)39-49-40-83(45-119-46-102,69-55(23-28-99(42-49)44-81)54-13-8-9-14-58(54)91-69)57-37-56-59(38-62(57)118-5)98(4)76-84(56)25-29-100-27-12-24-82(7-2,75(84)100)77(113)85(76,117)78(114)95-96-80(115)121-32-34-124-123-33-26-87-71(109)51(35-53-43-101(97-94-53)30-31-120-74-67(108)65(106)66(107)68(122-74)73(111)112)36-61(104)47(3)89-63(105)16-11-10-15-60(103)50-20-17-48(18-21-50)19-22-52-41-88-70-64(90-52)72(110)93-79(86)92-70;3*2-1-3/h8-9,12-14,17-18,20-21,24,37-38,41,43,46-47,49,51,65-68,74-77,91,106-108,113,116-117H,6-7,10-11,15-16,19,22-23,25-36,39-40,42,44-45H2,1-5H3,(H,87,109)(H,89,105)(H,95,114)(H,96,115)(H,111,112)(H3,86,88,92,93,110);;;/t47-,49+,51+,65-,66-,67?,68?,74+,75-,76+,77+,81-,82+,83-,84+,85+;;;/m0.../s1
• InChIKey: FQNDVPHWFXEEBC-YHMLKELOSA-N
• XLogP: 0.41
• TPSA: 628.63 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 38
• Rotatable Bonds: 36
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1886.05
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-6-[2-[4-[(2R,5S)-5-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-2-[2-[2-[[[(1R,9R,10R,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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;tris(carbon dioxide)?

The IUPAC name of (3S,4S,6R)-6-[2-[4-[(2R,5S)-5-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-2-[2-[2-[[[(1R,9R,10R,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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;tris(carbon dioxide) (CID 158111747) is (3S,4S,6R)-6-[2-[4-[(2R,5S)-5-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-2-[2-[2-[[[(1R,9R,10R,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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;tris(carbon dioxide).

What is the SMILES notation for (3S,4S,6R)-6-[2-[4-[(2R,5S)-5-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-2-[2-[2-[[[(1R,9R,10R,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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;tris(carbon dioxide)?

The canonical SMILES for (3S,4S,6R)-6-[2-[4-[(2R,5S)-5-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-2-[2-[2-[[[(1R,9R,10R,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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;tris(carbon dioxide) is 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)NNC(=O)OCCSSCCNC(=O)[C@@H](CC(=O)[C@H](C)NC(=O)CCCCC(=O)c5ccc(CCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)Cc5cn(CCO[C@@H]6OC(C(=O)O)[C@@H](O)[C@H](O)C6O)nn5)[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 (3S,4S,6R)-6-[2-[4-[(2R,5S)-5-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-2-[2-[2-[[[(1R,9R,10R,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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;tris(carbon dioxide)?

The InChIKey is FQNDVPHWFXEEBC-YHMLKELOSA-N. The full InChI is InChI=1S/C85H108N16O21S2.3CO2/c1-6-81(116)39-49-40-83(45-119-46-102,69-55(23-28-99(42-49)44-81)54-13-8-9-14-58(54)91-69)57-37-56-59(38-62(57)118-5)98(4)76-84(56)25-29-100-27-12-24-82(7-2,75(84)100)77(113)85(76,117)78(114)95-96-80(115)121-32-34-124-123-33-26-87-71(109)51(35-53-43-101(97-94-53)30-31-120-74-67(108)65(106)66(107)68(122-74)73(111)112)36-61(104)47(3)89-63(105)16-11-10-15-60(103)50-20-17-48(18-21-50)19-22-52-41-88-70-64(90-52)72(110)93-79(86)92-70;3*2-1-3/h8-9,12-14,17-18,20-21,24,37-38,41,43,46-47,49,51,65-68,74-77,91,106-108,113,116-117H,6-7,10-11,15-16,19,22-23,25-36,39-40,42,44-45H2,1-5H3,(H,87,109)(H,89,105)(H,95,114)(H,96,115)(H,111,112)(H3,86,88,92,93,110);;;/t47-,49+,51+,65-,66-,67?,68?,74+,75-,76+,77+,81-,82+,83-,84+,85+;;;/m0.../s1.

What are the key properties of (3S,4S,6R)-6-[2-[4-[(2R,5S)-5-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-2-[2-[2-[[[(1R,9R,10R,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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;tris(carbon dioxide)?

(3S,4S,6R)-6-[2-[4-[(2R,5S)-5-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-2-[2-[2-[[[(1R,9R,10R,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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;tris(carbon dioxide) has a molecular weight of 1886.05 g/mol, XLogP of 0.41, 36 rotatable bonds, 14 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6R)-6-[2-[4-[(2R,5S)-5-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-2-[2-[2-[[[(1R,9R,10R,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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethylcarbamoyl]-4-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;tris(carbon dioxide) is sourced from PubChem (CID 158111747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).