(2S,3S,4S,5R)-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[4-[[(Z)-[1-[[(10S,23S)-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]amino]-1-oxopropan-2-ylidene]amino]oxymethyl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C56H61FN8O21S — CID 176814642

About (2S,3S,4S,5R)-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[4-[[(Z)-[1-[[(10S,23S)-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]amino]-1-oxopropan-2-ylidene]amino]oxymethyl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[4-[[(Z)-[1-[[(10S,23S)-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]amino]-1-oxopropan-2-ylidene]amino]oxymethyl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 176814642) has the molecular formula C56H61FN8O21S and a molecular weight of 1233.20 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[4-[[(Z)-[1-[[(10S,23S)-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]amino]-1-oxopropan-2-ylidene]amino]oxymethyl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R)-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[4-[[(Z)-[1-[[(10S,23S)-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]amino]-1-oxopropan-2-ylidene]amino]oxymethyl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 176814642
• Molecular Formula: C56H61FN8O21S
• Molecular Weight: 1233.20 g/mol
• Exact Mass: 1232.37
• IUPAC Name: (2S,3S,4S,5R)-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[4-[[(Z)-[1-[[(10S,23S)-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]amino]-1-oxopropan-2-ylidene]amino]oxymethyl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)/C(C)=N\OCc1ccc(OS(=O)(=O)Oc2cc(C(=O)N(C)CCOCCOCCOCCN=[N+]=[N-])ccc2OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1)CC3
• InChI: InChI=1S/C56H61FN8O21S/c1-5-56(75)36-23-40-45-34(25-65(40)52(71)35(36)27-81-55(56)74)44-38(12-11-33-28(2)37(57)24-39(60-45)43(33)44)61-50(69)29(3)62-82-26-30-6-9-32(10-7-30)85-87(76,77)86-42-22-31(8-13-41(42)83-54-48(68)46(66)47(67)49(84-54)53(72)73)51(70)64(4)15-17-79-19-21-80-20-18-78-16-14-59-63-58/h6-10,13,22-24,38,46-49,54,66-68,75H,5,11-12,14-21,25-27H2,1-4H3,(H,61,69)(H,72,73)/b62-29-/t38-,46-,47-,48+,49-,54?,56-/m0/s1
• InChIKey: BKQVIUIRLWTEDT-ILVATIBDSA-N
• XLogP: 2.63
• TPSA: 397.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.20
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[4-[[(Z)-[1-[[(10S,23S)-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]amino]-1-oxopropan-2-ylidene]amino]oxymethyl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R)-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[4-[[(Z)-[1-[[(10S,23S)-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]amino]-1-oxopropan-2-ylidene]amino]oxymethyl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 176814642) is (2S,3S,4S,5R)-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[4-[[(Z)-[1-[[(10S,23S)-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]amino]-1-oxopropan-2-ylidene]amino]oxymethyl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R)-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[4-[[(Z)-[1-[[(10S,23S)-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]amino]-1-oxopropan-2-ylidene]amino]oxymethyl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R)-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[4-[[(Z)-[1-[[(10S,23S)-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]amino]-1-oxopropan-2-ylidene]amino]oxymethyl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)/C(C)=N\OCc1ccc(OS(=O)(=O)Oc2cc(C(=O)N(C)CCOCCOCCOCCN=[N+]=[N-])ccc2OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1)CC3.

What is the InChIKey of (2S,3S,4S,5R)-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[4-[[(Z)-[1-[[(10S,23S)-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]amino]-1-oxopropan-2-ylidene]amino]oxymethyl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is BKQVIUIRLWTEDT-ILVATIBDSA-N. The full InChI is InChI=1S/C56H61FN8O21S/c1-5-56(75)36-23-40-45-34(25-65(40)52(71)35(36)27-81-55(56)74)44-38(12-11-33-28(2)37(57)24-39(60-45)43(33)44)61-50(69)29(3)62-82-26-30-6-9-32(10-7-30)85-87(76,77)86-42-22-31(8-13-41(42)83-54-48(68)46(66)47(67)49(84-54)53(72)73)51(70)64(4)15-17-79-19-21-80-20-18-78-16-14-59-63-58/h6-10,13,22-24,38,46-49,54,66-68,75H,5,11-12,14-21,25-27H2,1-4H3,(H,61,69)(H,72,73)/b62-29-/t38-,46-,47-,48+,49-,54?,56-/m0/s1.

What are the key properties of (2S,3S,4S,5R)-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[4-[[(Z)-[1-[[(10S,23S)-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]amino]-1-oxopropan-2-ylidene]amino]oxymethyl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R)-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[4-[[(Z)-[1-[[(10S,23S)-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]amino]-1-oxopropan-2-ylidene]amino]oxymethyl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1233.20 g/mol, XLogP of 2.63, 26 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R)-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[4-[[(Z)-[1-[[(10S,23S)-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]amino]-1-oxopropan-2-ylidene]amino]oxymethyl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 176814642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).