6-[4-[[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-(methylamino)acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C43H49N5O17S — CID 146158249

About 6-[4-[[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-(methylamino)acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[4-[[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-(methylamino)acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 146158249) has the molecular formula C43H49N5O17S and a molecular weight of 939.95 g/mol. Its IUPAC name is 6-[4-[[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-(methylamino)acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-(methylamino)acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 146158249
• Molecular Formula: C43H49N5O17S
• Molecular Weight: 939.95 g/mol
• Exact Mass: 939.28
• IUPAC Name: 6-[4-[[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-(methylamino)acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCc1c2c(nc3ccc(OCN(CCS(C)(=O)=O)C(=O)OCc4ccc(OC5OC(C(=O)O)C(O)C(O)C5O)c(NC(=O)CNC)c4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C43H49N5O17S/c1-5-23-24-14-22(8-9-28(24)46-33-25(23)17-48-30(33)15-27-26(38(48)53)19-61-41(56)43(27,58)6-2)63-20-47(11-12-66(4,59)60)42(57)62-18-21-7-10-31(29(13-21)45-32(49)16-44-3)64-40-36(52)34(50)35(51)37(65-40)39(54)55/h7-10,13-15,34-37,40,44,50-52,58H,5-6,11-12,16-20H2,1-4H3,(H,45,49)(H,54,55)/t34?,35?,36?,37?,40?,43-/m0/s1
• InChIKey: KJFINTPIBKMEDC-HBVLBCHUSA-N
• XLogP: 0.09
• TPSA: 311.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.95
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-(methylamino)acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[4-[[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-(methylamino)acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 146158249) is 6-[4-[[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-(methylamino)acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[4-[[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-(methylamino)acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[4-[[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-(methylamino)acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCc1c2c(nc3ccc(OCN(CCS(C)(=O)=O)C(=O)OCc4ccc(OC5OC(C(=O)O)C(O)C(O)C5O)c(NC(=O)CNC)c4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of 6-[4-[[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-(methylamino)acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is KJFINTPIBKMEDC-HBVLBCHUSA-N. The full InChI is InChI=1S/C43H49N5O17S/c1-5-23-24-14-22(8-9-28(24)46-33-25(23)17-48-30(33)15-27-26(38(48)53)19-61-41(56)43(27,58)6-2)63-20-47(11-12-66(4,59)60)42(57)62-18-21-7-10-31(29(13-21)45-32(49)16-44-3)64-40-36(52)34(50)35(51)37(65-40)39(54)55/h7-10,13-15,34-37,40,44,50-52,58H,5-6,11-12,16-20H2,1-4H3,(H,45,49)(H,54,55)/t34?,35?,36?,37?,40?,43-/m0/s1.

What are the key properties of 6-[4-[[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-(methylamino)acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[4-[[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-(methylamino)acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 939.95 g/mol, XLogP of 0.09, 16 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-(methylamino)acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 146158249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).