acetyl acetate;acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2',7'-diacetyloxy-6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetate;2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hydroxy-10,10-dimethyl-6-oxoanthracen-9-yl)-4-formyloxyphenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;bromomethyl acetate;2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetic acid

C147H143BrCl6N6O59 — CID 158522625

About acetyl acetate;acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2',7'-diacetyloxy-6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetate;2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hydroxy-10,10-dimethyl-6-oxoanthracen-9-yl)-4-formyloxyphenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;bromomethyl acetate;2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetic acid

acetyl acetate;acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2',7'-diacetyloxy-6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetate;2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hydroxy-10,10-dimethyl-6-oxoanthracen-9-yl)-4-formyloxyphenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;bromomethyl acetate;2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetic acid (PubChem CID 158522625) has the molecular formula C147H143BrCl6N6O59 and a molecular weight of 3230.37 g/mol. Its IUPAC name is acetyl acetate;acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2',7'-diacetyloxy-6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetate;2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hydroxy-10,10-dimethyl-6-oxoanthracen-9-yl)-4-formyloxyphenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;bromomethyl acetate;2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetic acid.

Molecular Properties

• Compound Name: acetyl acetate;acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2',7'-diacetyloxy-6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetate;2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hydroxy-10,10-dimethyl-6-oxoanthracen-9-yl)-4-formyloxyphenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;bromomethyl acetate;2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetic acid
• PubChem CID: 158522625
• Molecular Formula: C147H143BrCl6N6O59
• Molecular Weight: 3230.37 g/mol
• Exact Mass: 3224.57
• IUPAC Name: acetyl acetate;acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2',7'-diacetyloxy-6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetate;2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hydroxy-10,10-dimethyl-6-oxoanthracen-9-yl)-4-formyloxyphenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;bromomethyl acetate;2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetic acid
• SMILES: CC(=O)OC(C)=O.CC(=O)OCBr.CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc2c(cc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)C(=O)OC21c2cc(Cl)c(OC(C)=O)cc2C(C)(C)c2cc(OC(C)=O)c(Cl)cc21.CC(=O)Oc1cc2c(cc1Cl)C1(OC(=O)c3cc(N(CC(=O)O)CC(=O)O)c(OCCOc4cc(C)ccc4N(CC(=O)O)CC(=O)O)cc31)c1cc(Cl)c(OC(C)=O)cc1C2(C)C.Cc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(C3=C4C=C(Cl)C(=O)C=C4C(C)(C)c4cc(O)c(Cl)cc43)c(OC=O)cc2N(CC(=O)O)CC(=O)O)c1
• InChI: InChI=1S/C56H56Cl2N2O24.C44H40Cl2N2O16.C40H36Cl2N2O14.C4H6O3.C3H5BrO2/c1-29-10-11-44(59(21-50(67)78-25-74-30(2)61)22-51(68)79-26-75-31(3)62)48(14-29)72-12-13-73-49-18-37-36(15-45(49)60(23-52(69)80-27-76-32(4)63)24-53(70)81-28-77-33(5)64)54(71)84-56(37)40-16-42(57)46(82-34(6)65)19-38(40)55(8,9)39-20-47(83-35(7)66)43(58)17-41(39)56;1-21-6-7-32(47(17-38(51)52)18-39(53)54)36(10-21)60-8-9-61-37-14-25-24(11-33(37)48(19-40(55)56)20-41(57)58)42(59)64-44(25)28-12-30(45)34(62-22(2)49)15-26(28)43(4,5)27-16-35(63-23(3)50)31(46)13-29(27)44;1-20-4-5-28(43(15-35(48)49)16-36(50)51)33(8-20)56-6-7-57-34-11-23(32(58-19-45)14-29(34)44(17-37(52)53)18-38(54)55)39-21-9-26(41)30(46)12-24(21)40(2,3)25-13-31(47)27(42)10-22(25)39;1-3(5)7-4(2)6;1-3(5)6-2-4/h10-11,14-20H,12-13,21-28H2,1-9H3;6-7,10-16H,8-9,17-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58);4-5,8-14,19,46H,6-7,15-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55);1-2H3;2H2,1H3
• InChIKey: HMKAIIHYPHDRRT-UHFFFAOYSA-N
• XLogP: 17.26
• TPSA: 874.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 57
• Rotatable Bonds: 61
• Heavy Atoms: 219
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3230.37
LogP ≤ 5	17.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	57

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2',7'-diacetyloxy-6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetate;2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hydroxy-10,10-dimethyl-6-oxoanthracen-9-yl)-4-formyloxyphenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;bromomethyl acetate;2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetic acid?

The IUPAC name of acetyl acetate;acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2',7'-diacetyloxy-6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetate;2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hydroxy-10,10-dimethyl-6-oxoanthracen-9-yl)-4-formyloxyphenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;bromomethyl acetate;2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetic acid (CID 158522625) is acetyl acetate;acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2',7'-diacetyloxy-6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetate;2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hydroxy-10,10-dimethyl-6-oxoanthracen-9-yl)-4-formyloxyphenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;bromomethyl acetate;2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetic acid.

What is the SMILES notation for acetyl acetate;acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2',7'-diacetyloxy-6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetate;2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hydroxy-10,10-dimethyl-6-oxoanthracen-9-yl)-4-formyloxyphenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;bromomethyl acetate;2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetic acid?

The canonical SMILES for acetyl acetate;acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2',7'-diacetyloxy-6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetate;2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hydroxy-10,10-dimethyl-6-oxoanthracen-9-yl)-4-formyloxyphenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;bromomethyl acetate;2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetic acid is CC(=O)OC(C)=O.CC(=O)OCBr.CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc2c(cc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)C(=O)OC21c2cc(Cl)c(OC(C)=O)cc2C(C)(C)c2cc(OC(C)=O)c(Cl)cc21.CC(=O)Oc1cc2c(cc1Cl)C1(OC(=O)c3cc(N(CC(=O)O)CC(=O)O)c(OCCOc4cc(C)ccc4N(CC(=O)O)CC(=O)O)cc31)c1cc(Cl)c(OC(C)=O)cc1C2(C)C.Cc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(C3=C4C=C(Cl)C(=O)C=C4C(C)(C)c4cc(O)c(Cl)cc43)c(OC=O)cc2N(CC(=O)O)CC(=O)O)c1.

What is the InChIKey of acetyl acetate;acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2',7'-diacetyloxy-6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetate;2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hydroxy-10,10-dimethyl-6-oxoanthracen-9-yl)-4-formyloxyphenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;bromomethyl acetate;2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetic acid?

The InChIKey is HMKAIIHYPHDRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56Cl2N2O24.C44H40Cl2N2O16.C40H36Cl2N2O14.C4H6O3.C3H5BrO2/c1-29-10-11-44(59(21-50(67)78-25-74-30(2)61)22-51(68)79-26-75-31(3)62)48(14-29)72-12-13-73-49-18-37-36(15-45(49)60(23-52(69)80-27-76-32(4)63)24-53(70)81-28-77-33(5)64)54(71)84-56(37)40-16-42(57)46(82-34(6)65)19-38(40)55(8,9)39-20-47(83-35(7)66)43(58)17-41(39)56;1-21-6-7-32(47(17-38(51)52)18-39(53)54)36(10-21)60-8-9-61-37-14-25-24(11-33(37)48(19-40(55)56)20-41(57)58)42(59)64-44(25)28-12-30(45)34(62-22(2)49)15-26(28)43(4,5)27-16-35(63-23(3)50)31(46)13-29(27)44;1-20-4-5-28(43(15-35(48)49)16-36(50)51)33(8-20)56-6-7-57-34-11-23(32(58-19-45)14-29(34)44(17-37(52)53)18-38(54)55)39-21-9-26(41)30(46)12-24(21)40(2,3)25-13-31(47)27(42)10-22(25)39;1-3(5)7-4(2)6;1-3(5)6-2-4/h10-11,14-20H,12-13,21-28H2,1-9H3;6-7,10-16H,8-9,17-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58);4-5,8-14,19,46H,6-7,15-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55);1-2H3;2H2,1H3.

What are the key properties of acetyl acetate;acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2',7'-diacetyloxy-6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetate;2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hydroxy-10,10-dimethyl-6-oxoanthracen-9-yl)-4-formyloxyphenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;bromomethyl acetate;2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetic acid?

acetyl acetate;acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2',7'-diacetyloxy-6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetate;2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hydroxy-10,10-dimethyl-6-oxoanthracen-9-yl)-4-formyloxyphenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;bromomethyl acetate;2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetic acid has a molecular weight of 3230.37 g/mol, XLogP of 17.26, 61 rotatable bonds, 9 hydrogen bond donors, and 57 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl acetate;acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2',7'-diacetyloxy-6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetate;2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hydroxy-10,10-dimethyl-6-oxoanthracen-9-yl)-4-formyloxyphenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;bromomethyl acetate;2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-3',6'-dichloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]-4-methylanilino]acetic acid is sourced from PubChem (CID 158522625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).