(1R,3S,4S,11S)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-17-chloro-4-(dimethylamino)-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

C40H43BrClN3O7Si — CID 123690703

About (1R,3S,4S,11S)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-17-chloro-4-(dimethylamino)-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)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-17-chloro-4-(dimethylamino)-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 123690703) has the molecular formula C40H43BrClN3O7Si and a molecular weight of 821.24 g/mol. Its IUPAC name is (1R,3S,4S,11S)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-17-chloro-4-(dimethylamino)-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)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-17-chloro-4-(dimethylamino)-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: 123690703
• Molecular Formula: C40H43BrClN3O7Si
• Molecular Weight: 821.24 g/mol
• Exact Mass: 819.17
• IUPAC Name: (1R,3S,4S,11S)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-17-chloro-4-(dimethylamino)-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(c(Br)nc(Cl)c4OCc4ccccc4)C[C@H]3C[C@@H]12
• InChI: InChI=1S/C40H43BrClN3O7Si/c1-39(2,3)53(6,7)52-40-26(30(45(4)5)32-29(35(40)48)38(44-51-32)50-21-23-16-12-9-13-17-23)19-24-18-25-28(31(46)27(24)34(40)47)33(37(42)43-36(25)41)49-20-22-14-10-8-11-15-22/h8-17,24,26-27,30H,18-21H2,1-7H3/t24-,26-,27?,30-,40-/m0/s1
• InChIKey: BBHOUJKGCVDLEH-XINUIGGMSA-N
• XLogP: 8.46
• TPSA: 121.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.24
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-17-chloro-4-(dimethylamino)-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)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-17-chloro-4-(dimethylamino)-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 123690703) is (1R,3S,4S,11S)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-17-chloro-4-(dimethylamino)-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)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-17-chloro-4-(dimethylamino)-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)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-17-chloro-4-(dimethylamino)-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(c(Br)nc(Cl)c4OCc4ccccc4)C[C@H]3C[C@@H]12.

What is the InChIKey of (1R,3S,4S,11S)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-17-chloro-4-(dimethylamino)-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 BBHOUJKGCVDLEH-XINUIGGMSA-N. The full InChI is InChI=1S/C40H43BrClN3O7Si/c1-39(2,3)53(6,7)52-40-26(30(45(4)5)32-29(35(40)48)38(44-51-32)50-21-23-16-12-9-13-17-23)19-24-18-25-28(31(46)27(24)34(40)47)33(37(42)43-36(25)41)49-20-22-14-10-8-11-15-22/h8-17,24,26-27,30H,18-21H2,1-7H3/t24-,26-,27?,30-,40-/m0/s1.

What are the key properties of (1R,3S,4S,11S)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-17-chloro-4-(dimethylamino)-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)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-17-chloro-4-(dimethylamino)-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 821.24 g/mol, XLogP of 8.46, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S,11S)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-17-chloro-4-(dimethylamino)-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 123690703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).