[7-acetyloxy-10-[dimethyl(3-methylbutan-2-yl)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] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C38H49N3O9Si — CID 70136765

About [7-acetyloxy-10-[dimethyl(3-methylbutan-2-yl)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] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[7-acetyloxy-10-[dimethyl(3-methylbutan-2-yl)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] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 70136765) has the molecular formula C38H49N3O9Si and a molecular weight of 719.91 g/mol. Its IUPAC name is [7-acetyloxy-10-[dimethyl(3-methylbutan-2-yl)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] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [7-acetyloxy-10-[dimethyl(3-methylbutan-2-yl)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] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 70136765
• Molecular Formula: C38H49N3O9Si
• Molecular Weight: 719.91 g/mol
• Exact Mass: 719.32
• IUPAC Name: [7-acetyloxy-10-[dimethyl(3-methylbutan-2-yl)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] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CCC1(OC(=O)CCCNC(=O)OC(C)(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC(C)=O)cc1c2[Si](C)(C)C(C)C(C)C
• InChI: InChI=1S/C38H49N3O9Si/c1-11-38(49-31(43)13-12-16-39-36(46)50-37(6,7)8)28-18-30-32-26(19-41(30)34(44)27(28)20-47-35(38)45)33(51(9,10)22(4)21(2)3)25-17-24(48-23(5)42)14-15-29(25)40-32/h14-15,17-18,21-22H,11-13,16,19-20H2,1-10H3,(H,39,46)
• InChIKey: YQSLZOQZJYFTGP-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 152.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.91
LogP ≤ 5	5.82
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': 'Aliphatic_long_chain', '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-[dimethyl(3-methylbutan-2-yl)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] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [7-acetyloxy-10-[dimethyl(3-methylbutan-2-yl)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] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 70136765) is [7-acetyloxy-10-[dimethyl(3-methylbutan-2-yl)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] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for [7-acetyloxy-10-[dimethyl(3-methylbutan-2-yl)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] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for [7-acetyloxy-10-[dimethyl(3-methylbutan-2-yl)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] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCC1(OC(=O)CCCNC(=O)OC(C)(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC(C)=O)cc1c2[Si](C)(C)C(C)C(C)C.

What is the InChIKey of [7-acetyloxy-10-[dimethyl(3-methylbutan-2-yl)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] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is YQSLZOQZJYFTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N3O9Si/c1-11-38(49-31(43)13-12-16-39-36(46)50-37(6,7)8)28-18-30-32-26(19-41(30)34(44)27(28)20-47-35(38)45)33(51(9,10)22(4)21(2)3)25-17-24(48-23(5)42)14-15-29(25)40-32/h14-15,17-18,21-22H,11-13,16,19-20H2,1-10H3,(H,39,46).

What are the key properties of [7-acetyloxy-10-[dimethyl(3-methylbutan-2-yl)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] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

[7-acetyloxy-10-[dimethyl(3-methylbutan-2-yl)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] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 719.91 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [7-acetyloxy-10-[dimethyl(3-methylbutan-2-yl)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] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 70136765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).