(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-phenyl-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione

C46H49N3O7Si — CID 123528746

About (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-phenyl-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione

(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-phenyl-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione (PubChem CID 123528746) has the molecular formula C46H49N3O7Si and a molecular weight of 784.00 g/mol. Its IUPAC name is (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-phenyl-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione.

Molecular Properties

• Compound Name: (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-phenyl-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione
• PubChem CID: 123528746
• Molecular Formula: C46H49N3O7Si
• Molecular Weight: 784.00 g/mol
• Exact Mass: 783.33
• IUPAC Name: (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-phenyl-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione
• SMILES: CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3C(=O)c4c(OCc5ccccc5)cnc(-c5ccccc5)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C46H49N3O7Si/c1-45(2,3)57(6,7)56-46-33(39(49(4)5)41-37(43(46)52)44(48-55-41)54-27-29-19-13-9-14-20-29)24-31-23-32-36(40(50)35(31)42(46)51)34(53-26-28-17-11-8-12-18-28)25-47-38(32)30-21-15-10-16-22-30/h8-22,25,31,33,35,39H,23-24,26-27H2,1-7H3/t31-,33-,35?,39-,46-/m0/s1
• InChIKey: MVGHQPHLTKFMCW-NSYPZRKXSA-N
• XLogP: 8.71
• TPSA: 121.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.00
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-phenyl-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione?

The IUPAC name of (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-phenyl-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione (CID 123528746) is (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-phenyl-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione.

What is the SMILES notation for (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-phenyl-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione?

The canonical SMILES for (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-phenyl-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione is CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3C(=O)c4c(OCc5ccccc5)cnc(-c5ccccc5)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-phenyl-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione?

The InChIKey is MVGHQPHLTKFMCW-NSYPZRKXSA-N. The full InChI is InChI=1S/C46H49N3O7Si/c1-45(2,3)57(6,7)56-46-33(39(49(4)5)41-37(43(46)52)44(48-55-41)54-27-29-19-13-9-14-20-29)24-31-23-32-36(40(50)35(31)42(46)51)34(53-26-28-17-11-8-12-18-28)25-47-38(32)30-21-15-10-16-22-30/h8-22,25,31,33,35,39H,23-24,26-27H2,1-7H3/t31-,33-,35?,39-,46-/m0/s1.

What are the key properties of (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-phenyl-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione?

(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-phenyl-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione has a molecular weight of 784.00 g/mol, XLogP of 8.71, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-phenyl-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione is sourced from PubChem (CID 123528746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).