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

C43H50BrN3O7Si — CID 72712380

About (1R,3S,4S,11S)-18-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[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)-18-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione (PubChem CID 72712380) has the molecular formula C43H50BrN3O7Si and a molecular weight of 828.88 g/mol. Its IUPAC name is (1R,3S,4S,11S)-18-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[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)-18-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione
• PubChem CID: 72712380
• Molecular Formula: C43H50BrN3O7Si
• Molecular Weight: 828.88 g/mol
• Exact Mass: 827.26
• IUPAC Name: (1R,3S,4S,11S)-18-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione
• SMILES: CN(C)c1c(Br)cc(OCc2ccccc2)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)c4onc(OCc5ccccc5)c4C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(=O)C1=C2O
• InChI: InChI=1S/C43H50BrN3O7Si/c1-42(2,3)55(8,9)54-43-29(36(47(6)7)38-34(40(43)50)41(45-53-38)52-24-26-18-14-11-15-19-26)21-27-20-28-33(37(48)32(27)39(43)49)31(22-30(44)35(28)46(4)5)51-23-25-16-12-10-13-17-25/h10-19,22,27,29,36,48H,20-21,23-24H2,1-9H3/t27-,29-,36-,43-/m0/s1
• InChIKey: YEBCUJFVTKLLSE-NXQHKDEJSA-N
• XLogP: 8.95
• TPSA: 114.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.88
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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)-18-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[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)-18-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione (CID 72712380) is (1R,3S,4S,11S)-18-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[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)-18-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[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)-18-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione is CN(C)c1c(Br)cc(OCc2ccccc2)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)c4onc(OCc5ccccc5)c4C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(=O)C1=C2O.

What is the InChIKey of (1R,3S,4S,11S)-18-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[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 YEBCUJFVTKLLSE-NXQHKDEJSA-N. The full InChI is InChI=1S/C43H50BrN3O7Si/c1-42(2,3)55(8,9)54-43-29(36(47(6)7)38-34(40(43)50)41(45-53-38)52-24-26-18-14-11-15-19-26)21-27-20-28-33(37(48)32(27)39(43)49)31(22-30(44)35(28)46(4)5)51-23-25-16-12-10-13-17-25/h10-19,22,27,29,36,48H,20-21,23-24H2,1-9H3/t27-,29-,36-,43-/m0/s1.

What are the key properties of (1R,3S,4S,11S)-18-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[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)-18-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[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 828.88 g/mol, XLogP of 8.95, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S,11S)-18-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[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 72712380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).