bis(carbon dioxide);(4R)-6-[9-[[(1R,4S)-4-carboxy-5-[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]-2-oxo-1-(6-oxoheptanoylamino)pentyl]amino]-9-oxononoxy]-3,4-dihydroxyoxane-2-carboxylic acid

C76H105N7O23S2 — CID 90713616

About bis(carbon dioxide);(4R)-6-[9-[[(1R,4S)-4-carboxy-5-[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]-2-oxo-1-(6-oxoheptanoylamino)pentyl]amino]-9-oxononoxy]-3,4-dihydroxyoxane-2-carboxylic acid

bis(carbon dioxide);(4R)-6-[9-[[(1R,4S)-4-carboxy-5-[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]-2-oxo-1-(6-oxoheptanoylamino)pentyl]amino]-9-oxononoxy]-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 90713616) has the molecular formula C76H105N7O23S2 and a molecular weight of 1548.84 g/mol. Its IUPAC name is bis(carbon dioxide);(4R)-6-[9-[[(1R,4S)-4-carboxy-5-[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]-2-oxo-1-(6-oxoheptanoylamino)pentyl]amino]-9-oxononoxy]-3,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: bis(carbon dioxide);(4R)-6-[9-[[(1R,4S)-4-carboxy-5-[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]-2-oxo-1-(6-oxoheptanoylamino)pentyl]amino]-9-oxononoxy]-3,4-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 90713616
• Molecular Formula: C76H105N7O23S2
• Molecular Weight: 1548.84 g/mol
• Exact Mass: 1547.67
• IUPAC Name: bis(carbon dioxide);(4R)-6-[9-[[(1R,4S)-4-carboxy-5-[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]-2-oxo-1-(6-oxoheptanoylamino)pentyl]amino]-9-oxononoxy]-3,4-dihydroxyoxane-2-carboxylic 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(NC(=O)CCCCCCCCOC5C[C@@H](O)C(O)C(C(=O)O)O5)NC(=O)CCCCC(C)=O)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=C=O.O=C=O
• InChI: InChI=1S/C74H105N7O19S2.2CO2/c1-7-71(95)39-45-38-70(4,62-48(25-29-80(41-45)43-71)47-21-15-16-22-51(47)76-62)50-35-49-52(36-55(50)97-6)79(5)67-73(49)27-30-81-28-19-26-72(8-2,66(73)81)68(93)74(67,96)56(85)40-75-69(94)99-32-33-101-102-42-46(64(89)90)34-54(84)63(78-58(87)24-17-14-20-44(3)82)77-57(86)23-13-11-9-10-12-18-31-98-59-37-53(83)60(88)61(100-59)65(91)92;2*2-1-3/h15-16,19,21-22,26,35-36,45-46,53,59-61,63,66-68,76,83,88,93,95-96H,7-14,17-18,20,23-25,27-34,37-43H2,1-6H3,(H,75,94)(H,77,86)(H,78,87)(H,89,90)(H,91,92);;/t45-,46+,53+,59?,60?,61?,63?,66-,67+,68+,70+,71-,72+,73+,74-;;/m0../s1
• InChIKey: SASYVDLYWUSGKQ-XVJVTJIGSA-N
• XLogP: 4.64
• TPSA: 444.97 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 35
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1548.84
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

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 bis(carbon dioxide);(4R)-6-[9-[[(1R,4S)-4-carboxy-5-[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]-2-oxo-1-(6-oxoheptanoylamino)pentyl]amino]-9-oxononoxy]-3,4-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of bis(carbon dioxide);(4R)-6-[9-[[(1R,4S)-4-carboxy-5-[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]-2-oxo-1-(6-oxoheptanoylamino)pentyl]amino]-9-oxononoxy]-3,4-dihydroxyoxane-2-carboxylic acid (CID 90713616) is bis(carbon dioxide);(4R)-6-[9-[[(1R,4S)-4-carboxy-5-[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]-2-oxo-1-(6-oxoheptanoylamino)pentyl]amino]-9-oxononoxy]-3,4-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for bis(carbon dioxide);(4R)-6-[9-[[(1R,4S)-4-carboxy-5-[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]-2-oxo-1-(6-oxoheptanoylamino)pentyl]amino]-9-oxononoxy]-3,4-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for bis(carbon dioxide);(4R)-6-[9-[[(1R,4S)-4-carboxy-5-[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]-2-oxo-1-(6-oxoheptanoylamino)pentyl]amino]-9-oxononoxy]-3,4-dihydroxyoxane-2-carboxylic 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(NC(=O)CCCCCCCCOC5C[C@@H](O)C(O)C(C(=O)O)O5)NC(=O)CCCCC(C)=O)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=C=O.O=C=O.

What is the InChIKey of bis(carbon dioxide);(4R)-6-[9-[[(1R,4S)-4-carboxy-5-[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]-2-oxo-1-(6-oxoheptanoylamino)pentyl]amino]-9-oxononoxy]-3,4-dihydroxyoxane-2-carboxylic acid?

The InChIKey is SASYVDLYWUSGKQ-XVJVTJIGSA-N. The full InChI is InChI=1S/C74H105N7O19S2.2CO2/c1-7-71(95)39-45-38-70(4,62-48(25-29-80(41-45)43-71)47-21-15-16-22-51(47)76-62)50-35-49-52(36-55(50)97-6)79(5)67-73(49)27-30-81-28-19-26-72(8-2,66(73)81)68(93)74(67,96)56(85)40-75-69(94)99-32-33-101-102-42-46(64(89)90)34-54(84)63(78-58(87)24-17-14-20-44(3)82)77-57(86)23-13-11-9-10-12-18-31-98-59-37-53(83)60(88)61(100-59)65(91)92;2*2-1-3/h15-16,19,21-22,26,35-36,45-46,53,59-61,63,66-68,76,83,88,93,95-96H,7-14,17-18,20,23-25,27-34,37-43H2,1-6H3,(H,75,94)(H,77,86)(H,78,87)(H,89,90)(H,91,92);;/t45-,46+,53+,59?,60?,61?,63?,66-,67+,68+,70+,71-,72+,73+,74-;;/m0../s1.

What are the key properties of bis(carbon dioxide);(4R)-6-[9-[[(1R,4S)-4-carboxy-5-[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]-2-oxo-1-(6-oxoheptanoylamino)pentyl]amino]-9-oxononoxy]-3,4-dihydroxyoxane-2-carboxylic acid?

bis(carbon dioxide);(4R)-6-[9-[[(1R,4S)-4-carboxy-5-[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]-2-oxo-1-(6-oxoheptanoylamino)pentyl]amino]-9-oxononoxy]-3,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1548.84 g/mol, XLogP of 4.64, 35 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carbon dioxide);(4R)-6-[9-[[(1R,4S)-4-carboxy-5-[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]-2-oxo-1-(6-oxoheptanoylamino)pentyl]amino]-9-oxononoxy]-3,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 90713616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).