(2R,5S,6R,7S,8R)-2-[[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]methyl]-5-[[(2S,3R,4S,5R)-2-ethyl-3,4,5,6-tetrahydroxyhexanoyl]amino]-6,7,8,9-tetrahydroxy-4-oxononanoic acid

C64H91N7O21S2 — CID 158069224

About (2R,5S,6R,7S,8R)-2-[[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]methyl]-5-[[(2S,3R,4S,5R)-2-ethyl-3,4,5,6-tetrahydroxyhexanoyl]amino]-6,7,8,9-tetrahydroxy-4-oxononanoic acid

(2R,5S,6R,7S,8R)-2-[[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]methyl]-5-[[(2S,3R,4S,5R)-2-ethyl-3,4,5,6-tetrahydroxyhexanoyl]amino]-6,7,8,9-tetrahydroxy-4-oxononanoic acid (PubChem CID 158069224) has the molecular formula C64H91N7O21S2 and a molecular weight of 1358.59 g/mol. Its IUPAC name is (2R,5S,6R,7S,8R)-2-[[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]methyl]-5-[[(2S,3R,4S,5R)-2-ethyl-3,4,5,6-tetrahydroxyhexanoyl]amino]-6,7,8,9-tetrahydroxy-4-oxononanoic acid.

Molecular Properties

• Compound Name: (2R,5S,6R,7S,8R)-2-[[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]methyl]-5-[[(2S,3R,4S,5R)-2-ethyl-3,4,5,6-tetrahydroxyhexanoyl]amino]-6,7,8,9-tetrahydroxy-4-oxononanoic acid
• PubChem CID: 158069224
• Molecular Formula: C64H91N7O21S2
• Molecular Weight: 1358.59 g/mol
• Exact Mass: 1357.57
• IUPAC Name: (2R,5S,6R,7S,8R)-2-[[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]methyl]-5-[[(2S,3R,4S,5R)-2-ethyl-3,4,5,6-tetrahydroxyhexanoyl]amino]-6,7,8,9-tetrahydroxy-4-oxononanoic acid
• SMILES: CC[C@H](C(=O)N[C@H](C(=O)C[C@@H](CSSCCOC(=O)NNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C64H91N7O21S2/c1-7-35(47(77)48(78)43(75)29-72)52(81)66-46(50(80)49(79)44(76)30-73)42(74)23-34(53(82)83)31-94-93-22-21-92-59(87)68-67-57(85)64(89)55-62(17-20-71-18-12-16-61(9-3,54(62)71)56(64)84)38-24-39(45(90-5)25-41(38)69(55)4)63(58(86)91-6)27-33-26-60(88,8-2)32-70(28-33)19-15-37-36-13-10-11-14-40(36)65-51(37)63/h10-14,16,24-25,33-35,43-44,46-50,54-56,65,72-73,75-80,84,88-89H,7-9,15,17-23,26-32H2,1-6H3,(H,66,81)(H,67,85)(H,68,87)(H,82,83)/t33-,34+,35+,43-,44-,46-,47-,48-,49-,50-,54+,55-,56-,60+,61-,62-,63+,64+/m1/s1
• InChIKey: KODJKOUMPWBJIR-XCPMOGSTSA-N
• XLogP: -1.29
• TPSA: 434.47 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 25
• Rotatable Bonds: 27
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1358.59
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	25

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 (2R,5S,6R,7S,8R)-2-[[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]methyl]-5-[[(2S,3R,4S,5R)-2-ethyl-3,4,5,6-tetrahydroxyhexanoyl]amino]-6,7,8,9-tetrahydroxy-4-oxononanoic acid?

The IUPAC name of (2R,5S,6R,7S,8R)-2-[[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]methyl]-5-[[(2S,3R,4S,5R)-2-ethyl-3,4,5,6-tetrahydroxyhexanoyl]amino]-6,7,8,9-tetrahydroxy-4-oxononanoic acid (CID 158069224) is (2R,5S,6R,7S,8R)-2-[[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]methyl]-5-[[(2S,3R,4S,5R)-2-ethyl-3,4,5,6-tetrahydroxyhexanoyl]amino]-6,7,8,9-tetrahydroxy-4-oxononanoic acid.

What is the SMILES notation for (2R,5S,6R,7S,8R)-2-[[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]methyl]-5-[[(2S,3R,4S,5R)-2-ethyl-3,4,5,6-tetrahydroxyhexanoyl]amino]-6,7,8,9-tetrahydroxy-4-oxononanoic acid?

The canonical SMILES for (2R,5S,6R,7S,8R)-2-[[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]methyl]-5-[[(2S,3R,4S,5R)-2-ethyl-3,4,5,6-tetrahydroxyhexanoyl]amino]-6,7,8,9-tetrahydroxy-4-oxononanoic acid is CC[C@H](C(=O)N[C@H](C(=O)C[C@@H](CSSCCOC(=O)NNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of (2R,5S,6R,7S,8R)-2-[[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]methyl]-5-[[(2S,3R,4S,5R)-2-ethyl-3,4,5,6-tetrahydroxyhexanoyl]amino]-6,7,8,9-tetrahydroxy-4-oxononanoic acid?

The InChIKey is KODJKOUMPWBJIR-XCPMOGSTSA-N. The full InChI is InChI=1S/C64H91N7O21S2/c1-7-35(47(77)48(78)43(75)29-72)52(81)66-46(50(80)49(79)44(76)30-73)42(74)23-34(53(82)83)31-94-93-22-21-92-59(87)68-67-57(85)64(89)55-62(17-20-71-18-12-16-61(9-3,54(62)71)56(64)84)38-24-39(45(90-5)25-41(38)69(55)4)63(58(86)91-6)27-33-26-60(88,8-2)32-70(28-33)19-15-37-36-13-10-11-14-40(36)65-51(37)63/h10-14,16,24-25,33-35,43-44,46-50,54-56,65,72-73,75-80,84,88-89H,7-9,15,17-23,26-32H2,1-6H3,(H,66,81)(H,67,85)(H,68,87)(H,82,83)/t33-,34+,35+,43-,44-,46-,47-,48-,49-,50-,54+,55-,56-,60+,61-,62-,63+,64+/m1/s1.

What are the key properties of (2R,5S,6R,7S,8R)-2-[[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]methyl]-5-[[(2S,3R,4S,5R)-2-ethyl-3,4,5,6-tetrahydroxyhexanoyl]amino]-6,7,8,9-tetrahydroxy-4-oxononanoic acid?

(2R,5S,6R,7S,8R)-2-[[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]methyl]-5-[[(2S,3R,4S,5R)-2-ethyl-3,4,5,6-tetrahydroxyhexanoyl]amino]-6,7,8,9-tetrahydroxy-4-oxononanoic acid has a molecular weight of 1358.59 g/mol, XLogP of -1.29, 27 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,6R,7S,8R)-2-[[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]methyl]-5-[[(2S,3R,4S,5R)-2-ethyl-3,4,5,6-tetrahydroxyhexanoyl]amino]-6,7,8,9-tetrahydroxy-4-oxononanoic acid is sourced from PubChem (CID 158069224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).