methyl 2-[22-[6-(acetyloxymethoxy)-2,7-difluoro-3-hydroxy-3H-xanthen-9-yl]-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate

C41H42F2N2O12 — CID 58722183

IUPACmethyl 2-[22-[6-(acetyloxymethoxy)-2,7-difluoro-3-hydroxy-3H-xanthen-9-yl]-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate
SMILESCOC(=O)CN1CCOCCN(CC(=O)OC)c2ccc(C3=C4C=C(F)C(O)C=C4Oc4cc(OCOC(C)=O)c(F)cc43)cc2OCCOc2cc(C)ccc21
InChIInChI=1S/C41H42F2N2O12/c1-24-5-7-31-37(15-24)53-13-14-54-38-16-26(6-8-32(38)45(22-40(49)51-4)10-12-52-11-9-44(31)21-39(48)50-3)41-27-17-29(42)33(47)19-34(27)57-35-20-36(30(43)18-28(35)41)56-23-55-25(2)46/h5-8,15-20,33,47H,9-14,21-23H2,1-4H3
InChIKeyGFSGLULWLBNQNG-UHFFFAOYSA-N
MW792.78 g/mol
LogP4.79
Rot. Bonds8

About methyl 2-[22-[6-(acetyloxymethoxy)-2,7-difluoro-3-hydroxy-3H-xanthen-9-yl]-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate

methyl 2-[22-[6-(acetyloxymethoxy)-2,7-difluoro-3-hydroxy-3H-xanthen-9-yl]-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate (PubChem CID 58722183) has the molecular formula C41H42F2N2O12 and a molecular weight of 792.78 g/mol. Its IUPAC name is methyl 2-[22-[6-(acetyloxymethoxy)-2,7-difluoro-3-hydroxy-3H-xanthen-9-yl]-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[22-[6-(acetyloxymethoxy)-2,7-difluoro-3-hydroxy-3H-xanthen-9-yl]-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate
PubChem CID58722183
Molecular FormulaC41H42F2N2O12
Molecular Weight792.78 g/mol
Exact Mass792.27
IUPAC Namemethyl 2-[22-[6-(acetyloxymethoxy)-2,7-difluoro-3-hydroxy-3H-xanthen-9-yl]-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate
SMILESCOC(=O)CN1CCOCCN(CC(=O)OC)c2ccc(C3=C4C=C(F)C(O)C=C4Oc4cc(OCOC(C)=O)c(F)cc43)cc2OCCOc2cc(C)ccc21
InChIInChI=1S/C41H42F2N2O12/c1-24-5-7-31-37(15-24)53-13-14-54-38-16-26(6-8-32(38)45(22-40(49)51-4)10-12-52-11-9-44(31)21-39(48)50-3)41-27-17-29(42)33(47)19-34(27)57-35-20-36(30(43)18-28(35)41)56-23-55-25(2)46/h5-8,15-20,33,47H,9-14,21-23H2,1-4H3
InChIKeyGFSGLULWLBNQNG-UHFFFAOYSA-N
XLogP4.79
TPSA151.76 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.78
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-[22-[6-(acetyloxymethoxy)-2,7-difluoro-3-hydroxy-3H-xanthen-9-yl]-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate 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 methyl 2-[22-[6-(acetyloxymethoxy)-2,7-difluoro-3-hydroxy-3H-xanthen-9-yl]-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate?
The IUPAC name of methyl 2-[22-[6-(acetyloxymethoxy)-2,7-difluoro-3-hydroxy-3H-xanthen-9-yl]-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate (CID 58722183) is methyl 2-[22-[6-(acetyloxymethoxy)-2,7-difluoro-3-hydroxy-3H-xanthen-9-yl]-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate.
What is the SMILES notation for methyl 2-[22-[6-(acetyloxymethoxy)-2,7-difluoro-3-hydroxy-3H-xanthen-9-yl]-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate?
The canonical SMILES for methyl 2-[22-[6-(acetyloxymethoxy)-2,7-difluoro-3-hydroxy-3H-xanthen-9-yl]-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate is COC(=O)CN1CCOCCN(CC(=O)OC)c2ccc(C3=C4C=C(F)C(O)C=C4Oc4cc(OCOC(C)=O)c(F)cc43)cc2OCCOc2cc(C)ccc21.
What is the InChIKey of methyl 2-[22-[6-(acetyloxymethoxy)-2,7-difluoro-3-hydroxy-3H-xanthen-9-yl]-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate?
The InChIKey is GFSGLULWLBNQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42F2N2O12/c1-24-5-7-31-37(15-24)53-13-14-54-38-16-26(6-8-32(38)45(22-40(49)51-4)10-12-52-11-9-44(31)21-39(48)50-3)41-27-17-29(42)33(47)19-34(27)57-35-20-36(30(43)18-28(35)41)56-23-55-25(2)46/h5-8,15-20,33,47H,9-14,21-23H2,1-4H3.
What are the key properties of methyl 2-[22-[6-(acetyloxymethoxy)-2,7-difluoro-3-hydroxy-3H-xanthen-9-yl]-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate?
methyl 2-[22-[6-(acetyloxymethoxy)-2,7-difluoro-3-hydroxy-3H-xanthen-9-yl]-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate has a molecular weight of 792.78 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[22-[6-(acetyloxymethoxy)-2,7-difluoro-3-hydroxy-3H-xanthen-9-yl]-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate is sourced from PubChem (CID 58722183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).