[(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] N-[2-[2-[[1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]ethoxy]ethyl]carbamate

C36H42N6O13 — CID 157448791

About [(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] N-[2-[2-[[1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]ethoxy]ethyl]carbamate

[(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] N-[2-[2-[[1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]ethoxy]ethyl]carbamate (PubChem CID 157448791) has the molecular formula C36H42N6O13 and a molecular weight of 766.76 g/mol. Its IUPAC name is [(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] N-[2-[2-[[1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [(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] N-[2-[2-[[1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]ethoxy]ethyl]carbamate
• PubChem CID: 157448791
• Molecular Formula: C36H42N6O13
• Molecular Weight: 766.76 g/mol
• Exact Mass: 766.28
• IUPAC Name: [(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] N-[2-[2-[[1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]ethoxy]ethyl]carbamate
• SMILES: CCc1c2c(nc3ccc(OC(=O)NCCOCCOCc4cn([C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C36H42N6O13/c1-3-20-21-11-19(5-6-25(21)38-28-22(20)14-41-26(28)12-24-23(32(41)47)17-53-34(48)36(24,50)4-2)54-35(49)37-7-8-51-9-10-52-16-18-13-42(40-39-18)33-31(46)30(45)29(44)27(15-43)55-33/h5-6,11-13,27,29-31,33,43-46,50H,3-4,7-10,14-17H2,1-2H3,(H,37,49)/t27-,29-,30+,31-,33-,36-/m0/s1
• InChIKey: GPCYGZOTPVXMDH-ISBCWLLKSA-N
• XLogP: -0.47
• TPSA: 259.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.76
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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] N-[2-[2-[[1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]ethoxy]ethyl]carbamate?

The IUPAC name of [(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] N-[2-[2-[[1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]ethoxy]ethyl]carbamate (CID 157448791) is [(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] N-[2-[2-[[1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for [(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] N-[2-[2-[[1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for [(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] N-[2-[2-[[1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]ethoxy]ethyl]carbamate is CCc1c2c(nc3ccc(OC(=O)NCCOCCOCc4cn([C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of [(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] N-[2-[2-[[1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]ethoxy]ethyl]carbamate?

The InChIKey is GPCYGZOTPVXMDH-ISBCWLLKSA-N. The full InChI is InChI=1S/C36H42N6O13/c1-3-20-21-11-19(5-6-25(21)38-28-22(20)14-41-26(28)12-24-23(32(41)47)17-53-34(48)36(24,50)4-2)54-35(49)37-7-8-51-9-10-52-16-18-13-42(40-39-18)33-31(46)30(45)29(44)27(15-43)55-33/h5-6,11-13,27,29-31,33,43-46,50H,3-4,7-10,14-17H2,1-2H3,(H,37,49)/t27-,29-,30+,31-,33-,36-/m0/s1.

What are the key properties of [(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] N-[2-[2-[[1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]ethoxy]ethyl]carbamate?

[(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] N-[2-[2-[[1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]ethoxy]ethyl]carbamate has a molecular weight of 766.76 g/mol, XLogP of -0.47, 13 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(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] N-[2-[2-[[1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 157448791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).