(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-(dimethylamino)-14-hydroxy-4-[methyl(prop-2-enyl)amino]-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione

C44H52N4O7Si — CID 140709924

About (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-(dimethylamino)-14-hydroxy-4-[methyl(prop-2-enyl)amino]-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione

(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-(dimethylamino)-14-hydroxy-4-[methyl(prop-2-enyl)amino]-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione (PubChem CID 140709924) has the molecular formula C44H52N4O7Si and a molecular weight of 777.01 g/mol. Its IUPAC name is (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-(dimethylamino)-14-hydroxy-4-[methyl(prop-2-enyl)amino]-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione.

Molecular Properties

• Compound Name: (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-(dimethylamino)-14-hydroxy-4-[methyl(prop-2-enyl)amino]-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione
• PubChem CID: 140709924
• Molecular Formula: C44H52N4O7Si
• Molecular Weight: 777.01 g/mol
• Exact Mass: 776.36
• IUPAC Name: (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-(dimethylamino)-14-hydroxy-4-[methyl(prop-2-enyl)amino]-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione
• SMILES: C=CCN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)c4c(OCc5ccccc5)cnc(N(C)C)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C44H52N4O7Si/c1-10-21-48(7)36-31-23-29-22-30-34(32(24-45-41(30)47(5)6)52-25-27-17-13-11-14-18-27)37(49)33(29)39(50)44(31,55-56(8,9)43(2,3)4)40(51)35-38(36)54-46-42(35)53-26-28-19-15-12-16-20-28/h10-20,24,29,31,36,49H,1,21-23,25-26H2,2-9H3/t29-,31-,36-,44-/m0/s1
• InChIKey: KUPFHVQGWBZHFX-WIIAHYHASA-N
• XLogP: 8.14
• TPSA: 127.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.01
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-(dimethylamino)-14-hydroxy-4-[methyl(prop-2-enyl)amino]-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione?

The IUPAC name of (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-(dimethylamino)-14-hydroxy-4-[methyl(prop-2-enyl)amino]-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione (CID 140709924) is (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-(dimethylamino)-14-hydroxy-4-[methyl(prop-2-enyl)amino]-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione.

What is the SMILES notation for (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-(dimethylamino)-14-hydroxy-4-[methyl(prop-2-enyl)amino]-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione?

The canonical SMILES for (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-(dimethylamino)-14-hydroxy-4-[methyl(prop-2-enyl)amino]-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione is C=CCN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)c4c(OCc5ccccc5)cnc(N(C)C)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-(dimethylamino)-14-hydroxy-4-[methyl(prop-2-enyl)amino]-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione?

The InChIKey is KUPFHVQGWBZHFX-WIIAHYHASA-N. The full InChI is InChI=1S/C44H52N4O7Si/c1-10-21-48(7)36-31-23-29-22-30-34(32(24-45-41(30)47(5)6)52-25-27-17-13-11-14-18-27)37(49)33(29)39(50)44(31,55-56(8,9)43(2,3)4)40(51)35-38(36)54-46-42(35)53-26-28-19-15-12-16-20-28/h10-20,24,29,31,36,49H,1,21-23,25-26H2,2-9H3/t29-,31-,36-,44-/m0/s1.

What are the key properties of (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-(dimethylamino)-14-hydroxy-4-[methyl(prop-2-enyl)amino]-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione?

(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-(dimethylamino)-14-hydroxy-4-[methyl(prop-2-enyl)amino]-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione has a molecular weight of 777.01 g/mol, XLogP of 8.14, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-(dimethylamino)-14-hydroxy-4-[methyl(prop-2-enyl)amino]-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione is sourced from PubChem (CID 140709924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).