(1R,3S,4S,11S)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylamino)-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 140709949

IUPAC(1R,3S,4S,11S)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylamino)-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
SMILESCC(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](NC1CC1)c1onc(OCc3ccccc3)c1C2=O
InChIInChI=1S/C54H58F3N3O7Si/c1-52(2,3)68(4,5)67-53-39(46(58-36-23-24-36)48-44(50(53)63)51(59-66-48)65-31-34-20-13-8-14-21-34)27-35-26-38-43(47(61)42(35)49(53)62)41(64-30-33-18-11-7-12-19-33)28-37(45(38)54(55,56)57)40-22-15-25-60(40)29-32-16-9-6-10-17-32/h6-14,16-21,28,35-36,39-40,46,58,61H,15,22-27,29-31H2,1-5H3/t35-,39-,40?,46-,53-/m0/s1
InChIKeyJYGFPYMOFXUNCM-IVZVAJCRSA-N
MW946.15 g/mol
LogP11.67
Rot. Bonds13

About (1R,3S,4S,11S)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylamino)-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)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylamino)-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 140709949) has the molecular formula C54H58F3N3O7Si and a molecular weight of 946.15 g/mol. Its IUPAC name is (1R,3S,4S,11S)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylamino)-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)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylamino)-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 CID140709949
Molecular FormulaC54H58F3N3O7Si
Molecular Weight946.15 g/mol
Exact Mass945.40
IUPAC Name(1R,3S,4S,11S)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylamino)-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
SMILESCC(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](NC1CC1)c1onc(OCc3ccccc3)c1C2=O
InChIInChI=1S/C54H58F3N3O7Si/c1-52(2,3)68(4,5)67-53-39(46(58-36-23-24-36)48-44(50(53)63)51(59-66-48)65-31-34-20-13-8-14-21-34)27-35-26-38-43(47(61)42(35)49(53)62)41(64-30-33-18-11-7-12-19-33)28-37(45(38)54(55,56)57)40-22-15-25-60(40)29-32-16-9-6-10-17-32/h6-14,16-21,28,35-36,39-40,46,58,61H,15,22-27,29-31H2,1-5H3/t35-,39-,40?,46-,53-/m0/s1
InChIKeyJYGFPYMOFXUNCM-IVZVAJCRSA-N
XLogP11.67
TPSA123.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.15
LogP ≤ 511.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1R,3S,4S,11S)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylamino)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,11S)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylamino)-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)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylamino)-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 140709949) is (1R,3S,4S,11S)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylamino)-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)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylamino)-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)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylamino)-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](NC1CC1)c1onc(OCc3ccccc3)c1C2=O.
What is the InChIKey of (1R,3S,4S,11S)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylamino)-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 JYGFPYMOFXUNCM-IVZVAJCRSA-N. The full InChI is InChI=1S/C54H58F3N3O7Si/c1-52(2,3)68(4,5)67-53-39(46(58-36-23-24-36)48-44(50(53)63)51(59-66-48)65-31-34-20-13-8-14-21-34)27-35-26-38-43(47(61)42(35)49(53)62)41(64-30-33-18-11-7-12-19-33)28-37(45(38)54(55,56)57)40-22-15-25-60(40)29-32-16-9-6-10-17-32/h6-14,16-21,28,35-36,39-40,46,58,61H,15,22-27,29-31H2,1-5H3/t35-,39-,40?,46-,53-/m0/s1.
What are the key properties of (1R,3S,4S,11S)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylamino)-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)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylamino)-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 11.67, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,11S)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylamino)-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 140709949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).