(2S,5R)-5-[9-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoylamino]-2-[[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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxo-5-(6-oxoheptanoylamino)pentanoic acid

C74H107N7O18S2 — CID 91418745

About (2S,5R)-5-[9-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoylamino]-2-[[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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxo-5-(6-oxoheptanoylamino)pentanoic acid

(2S,5R)-5-[9-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoylamino]-2-[[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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxo-5-(6-oxoheptanoylamino)pentanoic acid (PubChem CID 91418745) has the molecular formula C74H107N7O18S2 and a molecular weight of 1446.83 g/mol. Its IUPAC name is (2S,5R)-5-[9-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoylamino]-2-[[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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxo-5-(6-oxoheptanoylamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S,5R)-5-[9-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoylamino]-2-[[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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxo-5-(6-oxoheptanoylamino)pentanoic acid
• PubChem CID: 91418745
• Molecular Formula: C74H107N7O18S2
• Molecular Weight: 1446.83 g/mol
• Exact Mass: 1445.71
• IUPAC Name: (2S,5R)-5-[9-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoylamino]-2-[[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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxo-5-(6-oxoheptanoylamino)pentanoic acid
• SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)CNC(=O)OCCSSC[C@@H](CC(=O)[C@H](NC(=O)CCCCCCCCOC5C[C@@H](O)C(O)C(CO)O5)NC(=O)CCCCC(C)=O)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
• InChI: InChI=1S/C74H107N7O18S2/c1-7-71(94)39-46-38-70(4,63-49(25-29-80(41-46)44-71)48-21-15-16-22-52(48)76-63)51-35-50-53(36-56(51)96-6)79(5)67-73(50)27-30-81-28-19-26-72(8-2,66(73)81)68(92)74(67,95)58(86)40-75-69(93)98-32-33-100-101-43-47(65(90)91)34-55(85)64(78-60(88)24-17-14-20-45(3)83)77-59(87)23-13-11-9-10-12-18-31-97-61-37-54(84)62(89)57(42-82)99-61/h15-16,19,21-22,26,35-36,46-47,54,57,61-62,64,66-68,76,82,84,89,92,94-95H,7-14,17-18,20,23-25,27-34,37-44H2,1-6H3,(H,75,93)(H,77,87)(H,78,88)(H,90,91)/t46-,47+,54+,57?,61?,62?,64+,66-,67+,68+,70+,71-,72+,73+,74-/m0/s1
• InChIKey: FFKTVKBHKUDELE-QXSMEKOKSA-N
• XLogP: 5.72
• TPSA: 359.62 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 35
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1446.83
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[9-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoylamino]-2-[[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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxo-5-(6-oxoheptanoylamino)pentanoic acid?

The IUPAC name of (2S,5R)-5-[9-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoylamino]-2-[[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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxo-5-(6-oxoheptanoylamino)pentanoic acid (CID 91418745) is (2S,5R)-5-[9-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoylamino]-2-[[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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxo-5-(6-oxoheptanoylamino)pentanoic acid.

What is the SMILES notation for (2S,5R)-5-[9-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoylamino]-2-[[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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxo-5-(6-oxoheptanoylamino)pentanoic acid?

The canonical SMILES for (2S,5R)-5-[9-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoylamino]-2-[[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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxo-5-(6-oxoheptanoylamino)pentanoic acid 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)CNC(=O)OCCSSC[C@@H](CC(=O)[C@H](NC(=O)CCCCCCCCOC5C[C@@H](O)C(O)C(CO)O5)NC(=O)CCCCC(C)=O)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.

What is the InChIKey of (2S,5R)-5-[9-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoylamino]-2-[[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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxo-5-(6-oxoheptanoylamino)pentanoic acid?

The InChIKey is FFKTVKBHKUDELE-QXSMEKOKSA-N. The full InChI is InChI=1S/C74H107N7O18S2/c1-7-71(94)39-46-38-70(4,63-49(25-29-80(41-46)44-71)48-21-15-16-22-52(48)76-63)51-35-50-53(36-56(51)96-6)79(5)67-73(50)27-30-81-28-19-26-72(8-2,66(73)81)68(92)74(67,95)58(86)40-75-69(93)98-32-33-100-101-43-47(65(90)91)34-55(85)64(78-60(88)24-17-14-20-45(3)83)77-59(87)23-13-11-9-10-12-18-31-97-61-37-54(84)62(89)57(42-82)99-61/h15-16,19,21-22,26,35-36,46-47,54,57,61-62,64,66-68,76,82,84,89,92,94-95H,7-14,17-18,20,23-25,27-34,37-44H2,1-6H3,(H,75,93)(H,77,87)(H,78,88)(H,90,91)/t46-,47+,54+,57?,61?,62?,64+,66-,67+,68+,70+,71-,72+,73+,74-/m0/s1.

What are the key properties of (2S,5R)-5-[9-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoylamino]-2-[[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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxo-5-(6-oxoheptanoylamino)pentanoic acid?

(2S,5R)-5-[9-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoylamino]-2-[[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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxo-5-(6-oxoheptanoylamino)pentanoic acid has a molecular weight of 1446.83 g/mol, XLogP of 5.72, 35 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-5-[9-[(4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoylamino]-2-[[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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxo-5-(6-oxoheptanoylamino)pentanoic acid is sourced from PubChem (CID 91418745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).