(4S,5R)-6-[2-[4-[(2S)-3-[[(1R)-1-carboxy-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]ethyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C67H90N12O22S2 — CID 59623983

About (4S,5R)-6-[2-[4-[(2S)-3-[[(1R)-1-carboxy-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]ethyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(4S,5R)-6-[2-[4-[(2S)-3-[[(1R)-1-carboxy-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]ethyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 59623983) has the molecular formula C67H90N12O22S2 and a molecular weight of 1479.65 g/mol. Its IUPAC name is (4S,5R)-6-[2-[4-[(2S)-3-[[(1R)-1-carboxy-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]ethyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5R)-6-[2-[4-[(2S)-3-[[(1R)-1-carboxy-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]ethyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 59623983
• Molecular Formula: C67H90N12O22S2
• Molecular Weight: 1479.65 g/mol
• Exact Mass: 1478.57
• IUPAC Name: (4S,5R)-6-[2-[4-[(2S)-3-[[(1R)-1-carboxy-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]ethyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic 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](NC(=O)[C@H](Cc5cn(CCOC6OC(C(=O)O)C(O)[C@H](O)[C@H]6O)nn5)NC(=O)[C@H](CC(=O)O)NC)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
• InChI: InChI=1S/C67H90N12O22S2/c1-7-63(95)28-34-29-66(61(93)98-6,51-37(14-18-77(30-34)33-63)36-12-9-10-13-40(36)69-51)39-25-38-44(27-45(39)97-5)76(4)58-65(38)16-19-78-17-11-15-64(8-2,57(65)78)59(91)67(58,96)60(92)73-74-62(94)100-22-23-102-103-32-43(54(87)88)71-53(86)42(70-52(85)41(68-3)26-46(80)81)24-35-31-79(75-72-35)20-21-99-56-49(84)47(82)48(83)50(101-56)55(89)90/h9-13,15,25,27,31,34,41-43,47-50,56-59,68-69,82-84,91,95-96H,7-8,14,16-24,26,28-30,32-33H2,1-6H3,(H,70,85)(H,71,86)(H,73,92)(H,74,94)(H,80,81)(H,87,88)(H,89,90)/t34-,41+,42+,43+,47+,48?,49-,50?,56?,57+,58-,59-,63+,64-,65-,66+,67+/m1/s1
• InChIKey: CXTGOSQIMQFINQ-ANGPMCKDSA-N
• XLogP: -1.75
• TPSA: 481.15 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1479.65
LogP ≤ 5	-1.75
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	28

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 (4S,5R)-6-[2-[4-[(2S)-3-[[(1R)-1-carboxy-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]ethyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (4S,5R)-6-[2-[4-[(2S)-3-[[(1R)-1-carboxy-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]ethyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 59623983) is (4S,5R)-6-[2-[4-[(2S)-3-[[(1R)-1-carboxy-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]ethyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (4S,5R)-6-[2-[4-[(2S)-3-[[(1R)-1-carboxy-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]ethyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (4S,5R)-6-[2-[4-[(2S)-3-[[(1R)-1-carboxy-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]ethyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic 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](NC(=O)[C@H](Cc5cn(CCOC6OC(C(=O)O)C(O)[C@H](O)[C@H]6O)nn5)NC(=O)[C@H](CC(=O)O)NC)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.

What is the InChIKey of (4S,5R)-6-[2-[4-[(2S)-3-[[(1R)-1-carboxy-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]ethyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is CXTGOSQIMQFINQ-ANGPMCKDSA-N. The full InChI is InChI=1S/C67H90N12O22S2/c1-7-63(95)28-34-29-66(61(93)98-6,51-37(14-18-77(30-34)33-63)36-12-9-10-13-40(36)69-51)39-25-38-44(27-45(39)97-5)76(4)58-65(38)16-19-78-17-11-15-64(8-2,57(65)78)59(91)67(58,96)60(92)73-74-62(94)100-22-23-102-103-32-43(54(87)88)71-53(86)42(70-52(85)41(68-3)26-46(80)81)24-35-31-79(75-72-35)20-21-99-56-49(84)47(82)48(83)50(101-56)55(89)90/h9-13,15,25,27,31,34,41-43,47-50,56-59,68-69,82-84,91,95-96H,7-8,14,16-24,26,28-30,32-33H2,1-6H3,(H,70,85)(H,71,86)(H,73,92)(H,74,94)(H,80,81)(H,87,88)(H,89,90)/t34-,41+,42+,43+,47+,48?,49-,50?,56?,57+,58-,59-,63+,64-,65-,66+,67+/m1/s1.

What are the key properties of (4S,5R)-6-[2-[4-[(2S)-3-[[(1R)-1-carboxy-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]ethyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(4S,5R)-6-[2-[4-[(2S)-3-[[(1R)-1-carboxy-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]ethyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1479.65 g/mol, XLogP of -1.75, 27 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-6-[2-[4-[(2S)-3-[[(1R)-1-carboxy-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]ethyl]amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 59623983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).