(2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-5-[[(2R,3S,4R,5S,8R)-8-carboxy-9-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-1,2,3,4-tetrahydroxy-6-oxononan-5-yl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid

C94H125N13O32S2 — CID 158039213

About (2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-5-[[(2R,3S,4R,5S,8R)-8-carboxy-9-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-1,2,3,4-tetrahydroxy-6-oxononan-5-yl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid

(2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-5-[[(2R,3S,4R,5S,8R)-8-carboxy-9-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-1,2,3,4-tetrahydroxy-6-oxononan-5-yl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid (PubChem CID 158039213) has the molecular formula C94H125N13O32S2 and a molecular weight of 2013.23 g/mol. Its IUPAC name is (2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-5-[[(2R,3S,4R,5S,8R)-8-carboxy-9-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-1,2,3,4-tetrahydroxy-6-oxononan-5-yl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid.

Molecular Properties

• Compound Name: (2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-5-[[(2R,3S,4R,5S,8R)-8-carboxy-9-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-1,2,3,4-tetrahydroxy-6-oxononan-5-yl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid
• PubChem CID: 158039213
• Molecular Formula: C94H125N13O32S2
• Molecular Weight: 2013.23 g/mol
• Exact Mass: 2011.80
• IUPAC Name: (2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-5-[[(2R,3S,4R,5S,8R)-8-carboxy-9-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-1,2,3,4-tetrahydroxy-6-oxononan-5-yl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid
• SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](CC(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CC[C@H](NC(=O)c5ccc(NCc6ccc7nc(N)[nH]c(=O)c7c6)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@@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
• InChI: InChI=1S/C94H125N13O32S2/c1-7-90(135)36-47-37-93(87(133)138-6,76-53(22-26-106(39-47)44-90)52-12-9-10-13-59(52)98-76)58-34-57-62(35-68(58)137-5)105(4)84-92(57)24-27-107-25-11-23-91(8-2,83(92)107)85(131)94(84,136)86(132)103-104-89(134)139-28-29-140-141-43-49(81(127)128)31-64(113)69(75(122)74(121)67(116)42-110)101-80(126)56(71(118)73(120)66(115)41-109)33-63(112)45(3)97-79(125)55(70(117)72(119)65(114)40-108)32-51(111)19-21-61(82(129)130)99-77(123)48-15-17-50(18-16-48)96-38-46-14-20-60-54(30-46)78(124)102-88(95)100-60/h9-18,20,23,30,34-35,45,47,49,55-56,61,65-67,69-75,83-85,96,98,108-110,114-122,131,135-136H,7-8,19,21-22,24-29,31-33,36-44H2,1-6H3,(H,97,125)(H,99,123)(H,101,126)(H,103,132)(H,104,134)(H,127,128)(H,129,130)(H3,95,100,102,124)/t45-,47+,49-,55-,56-,61-,65+,66+,67+,69+,70+,71+,72+,73+,74+,75+,83-,84+,85+,90-,91+,92+,93-,94-/m0/s1
• InChIKey: DWTIKDCILPOPAB-YKWRETFBSA-N
• XLogP: -3.49
• TPSA: 728.83 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 38
• Rotatable Bonds: 46
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2013.23
LogP ≤ 5	-3.49
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'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 (2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-5-[[(2R,3S,4R,5S,8R)-8-carboxy-9-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-1,2,3,4-tetrahydroxy-6-oxononan-5-yl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid?

The IUPAC name of (2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-5-[[(2R,3S,4R,5S,8R)-8-carboxy-9-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-1,2,3,4-tetrahydroxy-6-oxononan-5-yl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid (CID 158039213) is (2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-5-[[(2R,3S,4R,5S,8R)-8-carboxy-9-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-1,2,3,4-tetrahydroxy-6-oxononan-5-yl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid.

What is the SMILES notation for (2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-5-[[(2R,3S,4R,5S,8R)-8-carboxy-9-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-1,2,3,4-tetrahydroxy-6-oxononan-5-yl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid?

The canonical SMILES for (2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-5-[[(2R,3S,4R,5S,8R)-8-carboxy-9-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-1,2,3,4-tetrahydroxy-6-oxononan-5-yl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid is CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](CC(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CC[C@H](NC(=O)c5ccc(NCc6ccc7nc(N)[nH]c(=O)c7c6)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@@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.

What is the InChIKey of (2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-5-[[(2R,3S,4R,5S,8R)-8-carboxy-9-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-1,2,3,4-tetrahydroxy-6-oxononan-5-yl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid?

The InChIKey is DWTIKDCILPOPAB-YKWRETFBSA-N. The full InChI is InChI=1S/C94H125N13O32S2/c1-7-90(135)36-47-37-93(87(133)138-6,76-53(22-26-106(39-47)44-90)52-12-9-10-13-59(52)98-76)58-34-57-62(35-68(58)137-5)105(4)84-92(57)24-27-107-25-11-23-91(8-2,83(92)107)85(131)94(84,136)86(132)103-104-89(134)139-28-29-140-141-43-49(81(127)128)31-64(113)69(75(122)74(121)67(116)42-110)101-80(126)56(71(118)73(120)66(115)41-109)33-63(112)45(3)97-79(125)55(70(117)72(119)65(114)40-108)32-51(111)19-21-61(82(129)130)99-77(123)48-15-17-50(18-16-48)96-38-46-14-20-60-54(30-46)78(124)102-88(95)100-60/h9-18,20,23,30,34-35,45,47,49,55-56,61,65-67,69-75,83-85,96,98,108-110,114-122,131,135-136H,7-8,19,21-22,24-29,31-33,36-44H2,1-6H3,(H,97,125)(H,99,123)(H,101,126)(H,103,132)(H,104,134)(H,127,128)(H,129,130)(H3,95,100,102,124)/t45-,47+,49-,55-,56-,61-,65+,66+,67+,69+,70+,71+,72+,73+,74+,75+,83-,84+,85+,90-,91+,92+,93-,94-/m0/s1.

What are the key properties of (2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-5-[[(2R,3S,4R,5S,8R)-8-carboxy-9-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-1,2,3,4-tetrahydroxy-6-oxononan-5-yl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid?

(2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-5-[[(2R,3S,4R,5S,8R)-8-carboxy-9-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-1,2,3,4-tetrahydroxy-6-oxononan-5-yl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid has a molecular weight of 2013.23 g/mol, XLogP of -3.49, 46 rotatable bonds, 26 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-5-[[(2R,3S,4R,5S,8R)-8-carboxy-9-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-1,2,3,4-tetrahydroxy-6-oxononan-5-yl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid is sourced from PubChem (CID 158039213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).