acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate;acetyloxymethyl 2-(N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-amino-2-methoxyanilino)acetate;3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;deuterio(fluoro)methane

C83H77FN4O31 — CID 157250901

IUPACacetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate;acetyloxymethyl 2-(N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-amino-2-methoxyanilino)acetate;3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;deuterio(fluoro)methane
SMILESCC(=O)Oc1ccc2c(c1)Oc1cc(C)ccc1C21OC(=O)c2cc(C(=O)O)ccc21.COc1cc(N)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O.COc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(C)cc3Oc3cc(OC(C)=O)ccc32)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O.[2H]CF
InChIInChI=1S/C41H36N2O15.C24H16O7.C17H22N2O9.CH3F/c1-22-6-10-31-34(14-22)57-35-17-28(56-25(4)46)9-12-32(35)41(31)30-11-7-26(15-29(30)40(50)58-41)39(49)42-27-8-13-33(36(16-27)51-5)43(18-37(47)54-20-52-23(2)44)19-38(48)55-21-53-24(3)45;1-12-3-6-18-20(9-12)30-21-11-15(29-13(2)25)5-8-19(21)24(18)17-7-4-14(22(26)27)10-16(17)23(28)31-24;1-11(20)25-9-27-16(22)7-19(8-17(23)28-10-26-12(2)21)14-5-4-13(18)6-15(14)24-3;1-2/h6-17H,18-21H2,1-5H3,(H,42,49);3-11H,1-2H3,(H,26,27);4-6H,7-10,18H2,1-3H3;1H3/i;;;1D
InChIKeyAWIGYPBZNNHOEK-PBJKEDEQSA-N
MW1646.53 g/mol
LogP9.67
Rot. Bonds25

About acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate;acetyloxymethyl 2-(N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-amino-2-methoxyanilino)acetate;3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;deuterio(fluoro)methane

acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate;acetyloxymethyl 2-(N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-amino-2-methoxyanilino)acetate;3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;deuterio(fluoro)methane (PubChem CID 157250901) has the molecular formula C83H77FN4O31 and a molecular weight of 1646.53 g/mol. Its IUPAC name is acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate;acetyloxymethyl 2-(N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-amino-2-methoxyanilino)acetate;3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;deuterio(fluoro)methane.

Molecular Properties

Compound Nameacetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate;acetyloxymethyl 2-(N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-amino-2-methoxyanilino)acetate;3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;deuterio(fluoro)methane
PubChem CID157250901
Molecular FormulaC83H77FN4O31
Molecular Weight1646.53 g/mol
Exact Mass1645.46
IUPAC Nameacetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate;acetyloxymethyl 2-(N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-amino-2-methoxyanilino)acetate;3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;deuterio(fluoro)methane
SMILESCC(=O)Oc1ccc2c(c1)Oc1cc(C)ccc1C21OC(=O)c2cc(C(=O)O)ccc21.COc1cc(N)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O.COc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(C)cc3Oc3cc(OC(C)=O)ccc32)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O.[2H]CF
InChIInChI=1S/C41H36N2O15.C24H16O7.C17H22N2O9.CH3F/c1-22-6-10-31-34(14-22)57-35-17-28(56-25(4)46)9-12-32(35)41(31)30-11-7-26(15-29(30)40(50)58-41)39(49)42-27-8-13-33(36(16-27)51-5)43(18-37(47)54-20-52-23(2)44)19-38(48)55-21-53-24(3)45;1-12-3-6-18-20(9-12)30-21-11-15(29-13(2)25)5-8-19(21)24(18)17-7-4-14(22(26)27)10-16(17)23(28)31-24;1-11(20)25-9-27-16(22)7-19(8-17(23)28-10-26-12(2)21)14-5-4-13(18)6-15(14)24-3;1-2/h6-17H,18-21H2,1-5H3,(H,42,49);3-11H,1-2H3,(H,26,27);4-6H,7-10,18H2,1-3H3;1H3/i;;;1D
InChIKeyAWIGYPBZNNHOEK-PBJKEDEQSA-N
XLogP9.67
TPSA451.42 Ų
H-Bond Donors3
H-Bond Acceptors33
Rotatable Bonds25
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001646.53
LogP ≤ 59.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate;acetyloxymethyl 2-(N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-amino-2-methoxyanilino)acetate;3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;deuterio(fluoro)methane 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 acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate;acetyloxymethyl 2-(N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-amino-2-methoxyanilino)acetate;3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;deuterio(fluoro)methane?
The IUPAC name of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate;acetyloxymethyl 2-(N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-amino-2-methoxyanilino)acetate;3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;deuterio(fluoro)methane (CID 157250901) is acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate;acetyloxymethyl 2-(N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-amino-2-methoxyanilino)acetate;3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;deuterio(fluoro)methane.
What is the SMILES notation for acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate;acetyloxymethyl 2-(N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-amino-2-methoxyanilino)acetate;3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;deuterio(fluoro)methane?
The canonical SMILES for acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate;acetyloxymethyl 2-(N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-amino-2-methoxyanilino)acetate;3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;deuterio(fluoro)methane is CC(=O)Oc1ccc2c(c1)Oc1cc(C)ccc1C21OC(=O)c2cc(C(=O)O)ccc21.COc1cc(N)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O.COc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(C)cc3Oc3cc(OC(C)=O)ccc32)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O.[2H]CF.
What is the InChIKey of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate;acetyloxymethyl 2-(N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-amino-2-methoxyanilino)acetate;3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;deuterio(fluoro)methane?
The InChIKey is AWIGYPBZNNHOEK-PBJKEDEQSA-N. The full InChI is InChI=1S/C41H36N2O15.C24H16O7.C17H22N2O9.CH3F/c1-22-6-10-31-34(14-22)57-35-17-28(56-25(4)46)9-12-32(35)41(31)30-11-7-26(15-29(30)40(50)58-41)39(49)42-27-8-13-33(36(16-27)51-5)43(18-37(47)54-20-52-23(2)44)19-38(48)55-21-53-24(3)45;1-12-3-6-18-20(9-12)30-21-11-15(29-13(2)25)5-8-19(21)24(18)17-7-4-14(22(26)27)10-16(17)23(28)31-24;1-11(20)25-9-27-16(22)7-19(8-17(23)28-10-26-12(2)21)14-5-4-13(18)6-15(14)24-3;1-2/h6-17H,18-21H2,1-5H3,(H,42,49);3-11H,1-2H3,(H,26,27);4-6H,7-10,18H2,1-3H3;1H3/i;;;1D.
What are the key properties of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate;acetyloxymethyl 2-(N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-amino-2-methoxyanilino)acetate;3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;deuterio(fluoro)methane?
acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate;acetyloxymethyl 2-(N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-amino-2-methoxyanilino)acetate;3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;deuterio(fluoro)methane has a molecular weight of 1646.53 g/mol, XLogP of 9.67, 25 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate;acetyloxymethyl 2-(N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-amino-2-methoxyanilino)acetate;3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;deuterio(fluoro)methane is sourced from PubChem (CID 157250901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).