(2S,3S,4S,5R,6S)-6-[4-[[[(19S)-10,19-diethyl-7-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-19-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-(methylamino)acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C43H49N5O17S — CID 163640016

About (2S,3S,4S,5R,6S)-6-[4-[[[(19S)-10,19-diethyl-7-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-19-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-(methylamino)acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-[[[(19S)-10,19-diethyl-7-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-19-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-(methylamino)acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163640016) has the molecular formula C43H49N5O17S and a molecular weight of 939.95 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[[[(19S)-10,19-diethyl-7-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-19-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-(methylamino)acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-[[[(19S)-10,19-diethyl-7-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-19-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-(methylamino)acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 163640016
• Molecular Formula: C43H49N5O17S
• Molecular Weight: 939.95 g/mol
• Exact Mass: 939.28
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-[[[(19S)-10,19-diethyl-7-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-19-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-(methylamino)acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OCN(CCS(C)(=O)=O)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CNC)c1
• InChI: InChI=1S/C43H49N5O17S/c1-5-23-24-14-22(49)8-9-28(24)46-33-25(23)17-48-30(33)15-27-26(38(48)54)19-61-41(57)43(27,6-2)63-20-47(11-12-66(4,59)60)42(58)62-18-21-7-10-31(29(13-21)45-32(50)16-44-3)64-40-36(53)34(51)35(52)37(65-40)39(55)56/h7-10,13-15,34-37,40,44,49,51-53H,5-6,11-12,16-20H2,1-4H3,(H,45,50)(H,55,56)/t34-,35-,36+,37-,40+,43-/m0/s1
• InChIKey: IDKYYRYSQVHRAT-ZUKDQEHNSA-N
• XLogP: 0.44
• 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	0.44
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 (2S,3S,4S,5R,6S)-6-[4-[[[(19S)-10,19-diethyl-7-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-19-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-(methylamino)acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[[(19S)-10,19-diethyl-7-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-19-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-(methylamino)acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163640016) is (2S,3S,4S,5R,6S)-6-[4-[[[(19S)-10,19-diethyl-7-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-19-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 (2S,3S,4S,5R,6S)-6-[4-[[[(19S)-10,19-diethyl-7-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-19-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-(methylamino)acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[[[(19S)-10,19-diethyl-7-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-19-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-(methylamino)acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OCN(CCS(C)(=O)=O)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CNC)c1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[[[(19S)-10,19-diethyl-7-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-19-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-(methylamino)acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

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

What are the key properties of (2S,3S,4S,5R,6S)-6-[4-[[[(19S)-10,19-diethyl-7-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-19-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-(methylamino)acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[4-[[[(19S)-10,19-diethyl-7-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-19-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 0.44, 16 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-[[[(19S)-10,19-diethyl-7-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-19-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-(methylamino)acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163640016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).