(1R,3S,4S,11S)-4-(azetidin-1-yl)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione

C54H58F3N3O7Si — CID 140709976

About (1R,3S,4S,11S)-4-(azetidin-1-yl)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione

(1R,3S,4S,11S)-4-(azetidin-1-yl)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione (PubChem CID 140709976) has the molecular formula C54H58F3N3O7Si and a molecular weight of 946.15 g/mol. Its IUPAC name is (1R,3S,4S,11S)-4-(azetidin-1-yl)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione.

Molecular Properties

• Compound Name: (1R,3S,4S,11S)-4-(azetidin-1-yl)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione
• PubChem CID: 140709976
• Molecular Formula: C54H58F3N3O7Si
• Molecular Weight: 946.15 g/mol
• Exact Mass: 945.40
• IUPAC Name: (1R,3S,4S,11S)-4-(azetidin-1-yl)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione
• SMILES: CC(C)(C)[Si](C)(C)O[C@]12C(=O)C3=C(O)c4c(OCc5ccccc5)cc(C5CCCN5Cc5ccccc5)c(C(F)(F)F)c4C[C@H]3C[C@H]1[C@H](N1CCC1)c1onc(OCc3ccccc3)c1C2=O
• InChI: InChI=1S/C54H58F3N3O7Si/c1-52(2,3)68(4,5)67-53-39(46(59-25-16-26-59)48-44(50(53)63)51(58-66-48)65-32-35-21-13-8-14-22-35)28-36-27-38-43(47(61)42(36)49(53)62)41(64-31-34-19-11-7-12-20-34)29-37(45(38)54(55,56)57)40-23-15-24-60(40)30-33-17-9-6-10-18-33/h6-14,17-22,29,36,39-40,46,61H,15-16,23-28,30-32H2,1-5H3/t36-,39-,40?,46-,53-/m0/s1
• InChIKey: JPOJOJVTSAJBAP-JZXILOPSSA-N
• XLogP: 11.62
• TPSA: 114.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.15
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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)-4-(azetidin-1-yl)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?

The IUPAC name of (1R,3S,4S,11S)-4-(azetidin-1-yl)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione (CID 140709976) is (1R,3S,4S,11S)-4-(azetidin-1-yl)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione.

What is the SMILES notation for (1R,3S,4S,11S)-4-(azetidin-1-yl)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?

The canonical SMILES for (1R,3S,4S,11S)-4-(azetidin-1-yl)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione is CC(C)(C)[Si](C)(C)O[C@]12C(=O)C3=C(O)c4c(OCc5ccccc5)cc(C5CCCN5Cc5ccccc5)c(C(F)(F)F)c4C[C@H]3C[C@H]1[C@H](N1CCC1)c1onc(OCc3ccccc3)c1C2=O.

What is the InChIKey of (1R,3S,4S,11S)-4-(azetidin-1-yl)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?

The InChIKey is JPOJOJVTSAJBAP-JZXILOPSSA-N. The full InChI is InChI=1S/C54H58F3N3O7Si/c1-52(2,3)68(4,5)67-53-39(46(59-25-16-26-59)48-44(50(53)63)51(58-66-48)65-32-35-21-13-8-14-22-35)28-36-27-38-43(47(61)42(36)49(53)62)41(64-31-34-19-11-7-12-20-34)29-37(45(38)54(55,56)57)40-23-15-24-60(40)30-33-17-9-6-10-18-33/h6-14,17-22,29,36,39-40,46,61H,15-16,23-28,30-32H2,1-5H3/t36-,39-,40?,46-,53-/m0/s1.

What are the key properties of (1R,3S,4S,11S)-4-(azetidin-1-yl)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?

(1R,3S,4S,11S)-4-(azetidin-1-yl)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione has a molecular weight of 946.15 g/mol, XLogP of 11.62, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S,11S)-4-(azetidin-1-yl)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione is sourced from PubChem (CID 140709976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).