6-[4-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamoyloxymethyl]-2-[[3-[[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C93H120FN11O30 — CID 171055317

About 6-[4-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamoyloxymethyl]-2-[[3-[[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[4-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamoyloxymethyl]-2-[[3-[[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 171055317) has the molecular formula C93H120FN11O30 and a molecular weight of 1891.03 g/mol. Its IUPAC name is 6-[4-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamoyloxymethyl]-2-[[3-[[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamoyloxymethyl]-2-[[3-[[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 171055317
• Molecular Formula: C93H120FN11O30
• Molecular Weight: 1891.03 g/mol
• Exact Mass: 1889.82
• IUPAC Name: 6-[4-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamoyloxymethyl]-2-[[3-[[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)OCc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)c(CNC(=O)CCNC(=O)C(CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCC(=O)N2Cc4ccccc4-c4nnn(C(C)C)c4-c4ccccc42)c1)CC3
• InChI: InChI=1S/C93H120FN11O30/c1-6-93(119)66-48-72-80-64(53-104(72)88(114)65(66)55-132-91(93)117)79-68(17-16-61-57(4)67(94)49-69(99-80)78(61)79)100-92(118)133-54-58-15-18-73(134-90-85(112)83(110)84(111)86(135-90)89(115)116)60(47-58)50-96-74(106)21-23-95-87(113)70(98-76(108)19-20-77(109)103-52-59-11-7-8-12-62(59)81-82(105(56(2)3)102-101-81)63-13-9-10-14-71(63)103)51-97-75(107)22-24-121-27-28-123-31-32-125-35-36-127-39-40-129-43-44-131-46-45-130-42-41-128-38-37-126-34-33-124-30-29-122-26-25-120-5/h7-15,18,47-49,56,68,70,83-86,90,110-112,119H,6,16-17,19-46,50-55H2,1-5H3,(H,95,113)(H,96,106)(H,97,107)(H,98,108)(H,100,118)(H,115,116)
• InChIKey: ZBNFANBCTDAKTI-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 514.38 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 56
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1891.03
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamoyloxymethyl]-2-[[3-[[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[4-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamoyloxymethyl]-2-[[3-[[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 171055317) is 6-[4-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamoyloxymethyl]-2-[[3-[[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[4-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamoyloxymethyl]-2-[[3-[[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[4-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamoyloxymethyl]-2-[[3-[[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)OCc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)c(CNC(=O)CCNC(=O)C(CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCC(=O)N2Cc4ccccc4-c4nnn(C(C)C)c4-c4ccccc42)c1)CC3.

What is the InChIKey of 6-[4-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamoyloxymethyl]-2-[[3-[[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is ZBNFANBCTDAKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H120FN11O30/c1-6-93(119)66-48-72-80-64(53-104(72)88(114)65(66)55-132-91(93)117)79-68(17-16-61-57(4)67(94)49-69(99-80)78(61)79)100-92(118)133-54-58-15-18-73(134-90-85(112)83(110)84(111)86(135-90)89(115)116)60(47-58)50-96-74(106)21-23-95-87(113)70(98-76(108)19-20-77(109)103-52-59-11-7-8-12-62(59)81-82(105(56(2)3)102-101-81)63-13-9-10-14-71(63)103)51-97-75(107)22-24-121-27-28-123-31-32-125-35-36-127-39-40-129-43-44-131-46-45-130-42-41-128-38-37-126-34-33-124-30-29-122-26-25-120-5/h7-15,18,47-49,56,68,70,83-86,90,110-112,119H,6,16-17,19-46,50-55H2,1-5H3,(H,95,113)(H,96,106)(H,97,107)(H,98,108)(H,100,118)(H,115,116).

What are the key properties of 6-[4-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamoyloxymethyl]-2-[[3-[[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[4-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamoyloxymethyl]-2-[[3-[[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1891.03 g/mol, XLogP of 3.49, 56 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamoyloxymethyl]-2-[[3-[[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[4-oxo-4-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171055317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).