(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-[2-(methylamino)ethyl]-17-(2-methylpropylamino)-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

C48H61FN4O7Si — CID 67817732

About (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-[2-(methylamino)ethyl]-17-(2-methylpropylamino)-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)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-[2-(methylamino)ethyl]-17-(2-methylpropylamino)-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 67817732) has the molecular formula C48H61FN4O7Si and a molecular weight of 853.12 g/mol. Its IUPAC name is (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-[2-(methylamino)ethyl]-17-(2-methylpropylamino)-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)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-[2-(methylamino)ethyl]-17-(2-methylpropylamino)-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: 67817732
• Molecular Formula: C48H61FN4O7Si
• Molecular Weight: 853.12 g/mol
• Exact Mass: 852.43
• IUPAC Name: (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-[2-(methylamino)ethyl]-17-(2-methylpropylamino)-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: CNCCc1c(F)c2c(c(OCc3ccccc3)c1NCC(C)C)C(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/C48H61FN4O7Si/c1-28(2)25-51-39-32(21-22-50-6)38(49)33-23-31-24-34-40(53(7)8)43-37(46(52-59-43)58-27-30-19-15-12-16-20-30)45(56)48(34,60-61(9,10)47(3,4)5)44(55)35(31)41(54)36(33)42(39)57-26-29-17-13-11-14-18-29/h11-20,28,31,34,40,50-51,54H,21-27H2,1-10H3/t31-,34-,40-,48-/m0/s1
• InChIKey: BJSFPJIENXNCGN-JRNCZJHJSA-N
• XLogP: 9.09
• TPSA: 135.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.12
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-[2-(methylamino)ethyl]-17-(2-methylpropylamino)-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)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-[2-(methylamino)ethyl]-17-(2-methylpropylamino)-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 67817732) is (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-[2-(methylamino)ethyl]-17-(2-methylpropylamino)-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)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-[2-(methylamino)ethyl]-17-(2-methylpropylamino)-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)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-[2-(methylamino)ethyl]-17-(2-methylpropylamino)-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 CNCCc1c(F)c2c(c(OCc3ccccc3)c1NCC(C)C)C(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)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-[2-(methylamino)ethyl]-17-(2-methylpropylamino)-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 BJSFPJIENXNCGN-JRNCZJHJSA-N. The full InChI is InChI=1S/C48H61FN4O7Si/c1-28(2)25-51-39-32(21-22-50-6)38(49)33-23-31-24-34-40(53(7)8)43-37(46(52-59-43)58-27-30-19-15-12-16-20-30)45(56)48(34,60-61(9,10)47(3,4)5)44(55)35(31)41(54)36(33)42(39)57-26-29-17-13-11-14-18-29/h11-20,28,31,34,40,50-51,54H,21-27H2,1-10H3/t31-,34-,40-,48-/m0/s1.

What are the key properties of (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-[2-(methylamino)ethyl]-17-(2-methylpropylamino)-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)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-[2-(methylamino)ethyl]-17-(2-methylpropylamino)-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 853.12 g/mol, XLogP of 9.09, 15 rotatable bonds, 3 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-4-(dimethylamino)-19-fluoro-14-hydroxy-18-[2-(methylamino)ethyl]-17-(2-methylpropylamino)-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 67817732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).