[(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] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]acetate

C55H74N6O18 — CID 157152379

About [(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] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]acetate

[(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] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]acetate (PubChem CID 157152379) has the molecular formula C55H74N6O18 and a molecular weight of 1107.22 g/mol. Its IUPAC name is [(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] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]acetate.

Molecular Properties

• Compound Name: [(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] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]acetate
• PubChem CID: 157152379
• Molecular Formula: C55H74N6O18
• Molecular Weight: 1107.22 g/mol
• Exact Mass: 1106.51
• IUPAC Name: [(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] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]acetate
• SMILES: CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CNC(=O)CC(NC(=O)CCOCCC(C)=O)C(=O)CCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CCCNC(=O)C(CC)C(C)(C)C
• InChI: InChI=1S/C55H74N6O18/c1-8-31-32-23-30(63)15-16-37(32)60-45-33(31)27-61-39(45)24-36-34(52(61)75)28-78-53(76)55(36,10-3)79-44(68)26-58-43(67)25-38(59-42(66)18-22-77-21-17-29(4)62)40(64)13-11-20-57-51(74)49(72)48(71)47(70)46(69)41(65)14-12-19-56-50(73)35(9-2)54(5,6)7/h15-16,23-24,35,38,46-49,63,69-72H,8-14,17-22,25-28H2,1-7H3,(H,56,73)(H,57,74)(H,58,67)(H,59,66)/t35?,38?,46-,47+,48+,49-,55+/m1/s1
• InChIKey: ALKFXKUMWOXPCJ-LNPMTYOWSA-N
• XLogP: 0.72
• TPSA: 365.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.22
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

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-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] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]acetate?

The IUPAC name of [(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] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]acetate (CID 157152379) is [(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] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]acetate.

What is the SMILES notation for [(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] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]acetate?

The canonical SMILES for [(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] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]acetate is CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CNC(=O)CC(NC(=O)CCOCCC(C)=O)C(=O)CCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CCCNC(=O)C(CC)C(C)(C)C.

What is the InChIKey of [(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] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]acetate?

The InChIKey is ALKFXKUMWOXPCJ-LNPMTYOWSA-N. The full InChI is InChI=1S/C55H74N6O18/c1-8-31-32-23-30(63)15-16-37(32)60-45-33(31)27-61-39(45)24-36-34(52(61)75)28-78-53(76)55(36,10-3)79-44(68)26-58-43(67)25-38(59-42(66)18-22-77-21-17-29(4)62)40(64)13-11-20-57-51(74)49(72)48(71)47(70)46(69)41(65)14-12-19-56-50(73)35(9-2)54(5,6)7/h15-16,23-24,35,38,46-49,63,69-72H,8-14,17-22,25-28H2,1-7H3,(H,56,73)(H,57,74)(H,58,67)(H,59,66)/t35?,38?,46-,47+,48+,49-,55+/m1/s1.

What are the key properties of [(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] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]acetate?

[(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] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]acetate has a molecular weight of 1107.22 g/mol, XLogP of 0.72, 30 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(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] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]acetate is sourced from PubChem (CID 157152379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).