[(19S)-10-ethyl-19-methyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate

C34H38N2O10S — CID 165001229

About [(19S)-10-ethyl-19-methyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate

[(19S)-10-ethyl-19-methyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate (PubChem CID 165001229) has the molecular formula C34H38N2O10S and a molecular weight of 666.75 g/mol. Its IUPAC name is [(19S)-10-ethyl-19-methyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate.

Molecular Properties

• Compound Name: [(19S)-10-ethyl-19-methyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate
• PubChem CID: 165001229
• Molecular Formula: C34H38N2O10S
• Molecular Weight: 666.75 g/mol
• Exact Mass: 666.22
• IUPAC Name: [(19S)-10-ethyl-19-methyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate
• SMILES: CCc1c2c(nc3ccc(OC(=O)OC(C)(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(C)OC(=O)CSCC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H38N2O10S/c1-9-19-20-12-18(43-31(41)46-33(5,6)7)10-11-24(20)35-28-21(19)14-36-25(28)13-23-22(29(36)39)15-42-30(40)34(23,8)45-27(38)17-47-16-26(37)44-32(2,3)4/h10-13H,9,14-17H2,1-8H3/t34-/m0/s1
• InChIKey: IHADAIBTTCOEHS-UMSFTDKQSA-N
• XLogP: 5.19
• TPSA: 149.32 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.75
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19S)-10-ethyl-19-methyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate?

The IUPAC name of [(19S)-10-ethyl-19-methyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate (CID 165001229) is [(19S)-10-ethyl-19-methyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate.

What is the SMILES notation for [(19S)-10-ethyl-19-methyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate?

The canonical SMILES for [(19S)-10-ethyl-19-methyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate is CCc1c2c(nc3ccc(OC(=O)OC(C)(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(C)OC(=O)CSCC(=O)OC(C)(C)C.

What is the InChIKey of [(19S)-10-ethyl-19-methyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate?

The InChIKey is IHADAIBTTCOEHS-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H38N2O10S/c1-9-19-20-12-18(43-31(41)46-33(5,6)7)10-11-24(20)35-28-21(19)14-36-25(28)13-23-22(29(36)39)15-42-30(40)34(23,8)45-27(38)17-47-16-26(37)44-32(2,3)4/h10-13H,9,14-17H2,1-8H3/t34-/m0/s1.

What are the key properties of [(19S)-10-ethyl-19-methyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate?

[(19S)-10-ethyl-19-methyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate has a molecular weight of 666.75 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10-ethyl-19-methyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 165001229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).