N-[[(1R,10R,13R)-5-[tert-butyl(dimethyl)silyl]oxy-19-hydroxy-7,8,18-trimethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-methoxyacetamide

C35H49N3O8Si — CID 58025134

About N-[[(1R,10R,13R)-5-[tert-butyl(dimethyl)silyl]oxy-19-hydroxy-7,8,18-trimethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-methoxyacetamide

N-[[(1R,10R,13R)-5-[tert-butyl(dimethyl)silyl]oxy-19-hydroxy-7,8,18-trimethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-methoxyacetamide (PubChem CID 58025134) has the molecular formula C35H49N3O8Si and a molecular weight of 667.88 g/mol. Its IUPAC name is N-[[(1R,10R,13R)-5-[tert-butyl(dimethyl)silyl]oxy-19-hydroxy-7,8,18-trimethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[[(1R,10R,13R)-5-[tert-butyl(dimethyl)silyl]oxy-19-hydroxy-7,8,18-trimethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-methoxyacetamide
• PubChem CID: 58025134
• Molecular Formula: C35H49N3O8Si
• Molecular Weight: 667.88 g/mol
• Exact Mass: 667.33
• IUPAC Name: N-[[(1R,10R,13R)-5-[tert-butyl(dimethyl)silyl]oxy-19-hydroxy-7,8,18-trimethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-methoxyacetamide
• SMILES: COCC(=O)NC[C@H]1c2c(c(O[Si](C)(C)C(C)(C)C)c(C)c(OC)c2OC)C=C2[C@H]3c4c(cc(C)c(OC)c4O)C[C@H](C(=O)N21)N3C
• InChI: InChI=1S/C35H49N3O8Si/c1-18-13-20-14-23-34(41)38-22(28(37(23)6)26(20)29(40)30(18)43-8)15-21-27(24(38)16-36-25(39)17-42-7)33(45-10)32(44-9)19(2)31(21)46-47(11,12)35(3,4)5/h13,15,23-24,28,40H,14,16-17H2,1-12H3,(H,36,39)/t23-,24+,28+/m1/s1
• InChIKey: OZAKGMSHNNQWCG-NYULUDCUSA-N
• XLogP: 5.02
• TPSA: 119.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.88
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,10R,13R)-5-[tert-butyl(dimethyl)silyl]oxy-19-hydroxy-7,8,18-trimethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-methoxyacetamide?

The IUPAC name of N-[[(1R,10R,13R)-5-[tert-butyl(dimethyl)silyl]oxy-19-hydroxy-7,8,18-trimethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-methoxyacetamide (CID 58025134) is N-[[(1R,10R,13R)-5-[tert-butyl(dimethyl)silyl]oxy-19-hydroxy-7,8,18-trimethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-methoxyacetamide.

What is the SMILES notation for N-[[(1R,10R,13R)-5-[tert-butyl(dimethyl)silyl]oxy-19-hydroxy-7,8,18-trimethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-methoxyacetamide?

The canonical SMILES for N-[[(1R,10R,13R)-5-[tert-butyl(dimethyl)silyl]oxy-19-hydroxy-7,8,18-trimethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-methoxyacetamide is COCC(=O)NC[C@H]1c2c(c(O[Si](C)(C)C(C)(C)C)c(C)c(OC)c2OC)C=C2[C@H]3c4c(cc(C)c(OC)c4O)C[C@H](C(=O)N21)N3C.

What is the InChIKey of N-[[(1R,10R,13R)-5-[tert-butyl(dimethyl)silyl]oxy-19-hydroxy-7,8,18-trimethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-methoxyacetamide?

The InChIKey is OZAKGMSHNNQWCG-NYULUDCUSA-N. The full InChI is InChI=1S/C35H49N3O8Si/c1-18-13-20-14-23-34(41)38-22(28(37(23)6)26(20)29(40)30(18)43-8)15-21-27(24(38)16-36-25(39)17-42-7)33(45-10)32(44-9)19(2)31(21)46-47(11,12)35(3,4)5/h13,15,23-24,28,40H,14,16-17H2,1-12H3,(H,36,39)/t23-,24+,28+/m1/s1.

What are the key properties of N-[[(1R,10R,13R)-5-[tert-butyl(dimethyl)silyl]oxy-19-hydroxy-7,8,18-trimethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-methoxyacetamide?

N-[[(1R,10R,13R)-5-[tert-butyl(dimethyl)silyl]oxy-19-hydroxy-7,8,18-trimethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-methoxyacetamide has a molecular weight of 667.88 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1R,10R,13R)-5-[tert-butyl(dimethyl)silyl]oxy-19-hydroxy-7,8,18-trimethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 58025134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).