(1R,3S,4S,11S)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16-methyl-17-(4-methylpentyl)-18-(2-methylpropylamino)-8-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

C45H62BrN3O6Si — CID 153203548

About (1R,3S,4S,11S)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16-methyl-17-(4-methylpentyl)-18-(2-methylpropylamino)-8-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)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16-methyl-17-(4-methylpentyl)-18-(2-methylpropylamino)-8-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 153203548) has the molecular formula C45H62BrN3O6Si and a molecular weight of 849.00 g/mol. Its IUPAC name is (1R,3S,4S,11S)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16-methyl-17-(4-methylpentyl)-18-(2-methylpropylamino)-8-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)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16-methyl-17-(4-methylpentyl)-18-(2-methylpropylamino)-8-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: 153203548
• Molecular Formula: C45H62BrN3O6Si
• Molecular Weight: 849.00 g/mol
• Exact Mass: 847.36
• IUPAC Name: (1R,3S,4S,11S)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16-methyl-17-(4-methylpentyl)-18-(2-methylpropylamino)-8-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: Cc1c(CCCC(C)C)c(NCC(C)C)c(Br)c2c1C(O)=C1C(=O)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)c4c(OCc5ccccc5)noc4[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C45H62BrN3O6Si/c1-25(2)17-16-20-30-27(5)33-31(36(46)37(30)47-23-26(3)4)21-29-22-32-38(49(9)10)40-35(43(48-54-40)53-24-28-18-14-13-15-19-28)42(52)45(32,41(51)34(29)39(33)50)55-56(11,12)44(6,7)8/h13-15,18-19,25-26,29,32,38,47,50H,16-17,20-24H2,1-12H3/t29-,32-,38-,45-/m0/s1
• InChIKey: CXTBPMISSOBHTF-MFLDLKCJSA-N
• XLogP: 10.66
• TPSA: 114.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.00
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16-methyl-17-(4-methylpentyl)-18-(2-methylpropylamino)-8-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)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16-methyl-17-(4-methylpentyl)-18-(2-methylpropylamino)-8-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 153203548) is (1R,3S,4S,11S)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16-methyl-17-(4-methylpentyl)-18-(2-methylpropylamino)-8-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)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16-methyl-17-(4-methylpentyl)-18-(2-methylpropylamino)-8-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)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16-methyl-17-(4-methylpentyl)-18-(2-methylpropylamino)-8-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 Cc1c(CCCC(C)C)c(NCC(C)C)c(Br)c2c1C(O)=C1C(=O)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)c4c(OCc5ccccc5)noc4[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.

What is the InChIKey of (1R,3S,4S,11S)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16-methyl-17-(4-methylpentyl)-18-(2-methylpropylamino)-8-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 CXTBPMISSOBHTF-MFLDLKCJSA-N. The full InChI is InChI=1S/C45H62BrN3O6Si/c1-25(2)17-16-20-30-27(5)33-31(36(46)37(30)47-23-26(3)4)21-29-22-32-38(49(9)10)40-35(43(48-54-40)53-24-28-18-14-13-15-19-28)42(52)45(32,41(51)34(29)39(33)50)55-56(11,12)44(6,7)8/h13-15,18-19,25-26,29,32,38,47,50H,16-17,20-24H2,1-12H3/t29-,32-,38-,45-/m0/s1.

What are the key properties of (1R,3S,4S,11S)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16-methyl-17-(4-methylpentyl)-18-(2-methylpropylamino)-8-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)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16-methyl-17-(4-methylpentyl)-18-(2-methylpropylamino)-8-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 849.00 g/mol, XLogP of 10.66, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S,11S)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16-methyl-17-(4-methylpentyl)-18-(2-methylpropylamino)-8-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 153203548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).