[7-acetyloxy-10-[ethenyl(dimethyl)silyl]-19-ethyl-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-methylpropan-2-yl)oxycarbonylamino]acetate

C33H37N3O9Si — CID 70135041

About [7-acetyloxy-10-[ethenyl(dimethyl)silyl]-19-ethyl-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-methylpropan-2-yl)oxycarbonylamino]acetate

[7-acetyloxy-10-[ethenyl(dimethyl)silyl]-19-ethyl-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-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 70135041) has the molecular formula C33H37N3O9Si and a molecular weight of 647.76 g/mol. Its IUPAC name is [7-acetyloxy-10-[ethenyl(dimethyl)silyl]-19-ethyl-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-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

• Compound Name: [7-acetyloxy-10-[ethenyl(dimethyl)silyl]-19-ethyl-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-methylpropan-2-yl)oxycarbonylamino]acetate
• PubChem CID: 70135041
• Molecular Formula: C33H37N3O9Si
• Molecular Weight: 647.76 g/mol
• Exact Mass: 647.23
• IUPAC Name: [7-acetyloxy-10-[ethenyl(dimethyl)silyl]-19-ethyl-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-methylpropan-2-yl)oxycarbonylamino]acetate
• SMILES: C=C[Si](C)(C)c1c2c(nc3ccc(OC(C)=O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H37N3O9Si/c1-9-33(44-26(38)15-34-31(41)45-32(4,5)6)23-14-25-27-21(16-36(25)29(39)22(23)17-42-30(33)40)28(46(7,8)10-2)20-13-19(43-18(3)37)11-12-24(20)35-27/h10-14H,2,9,15-17H2,1,3-8H3,(H,34,41)
• InChIKey: MGBZGNPMZADPGM-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 152.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.76
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-acetyloxy-10-[ethenyl(dimethyl)silyl]-19-ethyl-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-methylpropan-2-yl)oxycarbonylamino]acetate?

The IUPAC name of [7-acetyloxy-10-[ethenyl(dimethyl)silyl]-19-ethyl-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-methylpropan-2-yl)oxycarbonylamino]acetate (CID 70135041) is [7-acetyloxy-10-[ethenyl(dimethyl)silyl]-19-ethyl-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-methylpropan-2-yl)oxycarbonylamino]acetate.

What is the SMILES notation for [7-acetyloxy-10-[ethenyl(dimethyl)silyl]-19-ethyl-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-methylpropan-2-yl)oxycarbonylamino]acetate?

The canonical SMILES for [7-acetyloxy-10-[ethenyl(dimethyl)silyl]-19-ethyl-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-methylpropan-2-yl)oxycarbonylamino]acetate is C=C[Si](C)(C)c1c2c(nc3ccc(OC(C)=O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OC(=O)CNC(=O)OC(C)(C)C.

What is the InChIKey of [7-acetyloxy-10-[ethenyl(dimethyl)silyl]-19-ethyl-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-methylpropan-2-yl)oxycarbonylamino]acetate?

The InChIKey is MGBZGNPMZADPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O9Si/c1-9-33(44-26(38)15-34-31(41)45-32(4,5)6)23-14-25-27-21(16-36(25)29(39)22(23)17-42-30(33)40)28(46(7,8)10-2)20-13-19(43-18(3)37)11-12-24(20)35-27/h10-14H,2,9,15-17H2,1,3-8H3,(H,34,41).

What are the key properties of [7-acetyloxy-10-[ethenyl(dimethyl)silyl]-19-ethyl-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-methylpropan-2-yl)oxycarbonylamino]acetate?

[7-acetyloxy-10-[ethenyl(dimethyl)silyl]-19-ethyl-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-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 647.76 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [7-acetyloxy-10-[ethenyl(dimethyl)silyl]-19-ethyl-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-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 70135041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).