2-[4,6,7-trichloro-10',10',22',22'-tetramethyl-1-oxo-12',20'-bis(sulfomethyl)spiro[2-benzofuran-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl]sulfanylacetic acid

C40H37Cl3N2O11S3 — CID 168817684

About 2-[4,6,7-trichloro-10',10',22',22'-tetramethyl-1-oxo-12',20'-bis(sulfomethyl)spiro[2-benzofuran-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl]sulfanylacetic acid

2-[4,6,7-trichloro-10',10',22',22'-tetramethyl-1-oxo-12',20'-bis(sulfomethyl)spiro[2-benzofuran-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl]sulfanylacetic acid (PubChem CID 168817684) has the molecular formula C40H37Cl3N2O11S3 and a molecular weight of 924.30 g/mol. Its IUPAC name is 2-[4,6,7-trichloro-10',10',22',22'-tetramethyl-1-oxo-12',20'-bis(sulfomethyl)spiro[2-benzofuran-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[4,6,7-trichloro-10',10',22',22'-tetramethyl-1-oxo-12',20'-bis(sulfomethyl)spiro[2-benzofuran-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl]sulfanylacetic acid
• PubChem CID: 168817684
• Molecular Formula: C40H37Cl3N2O11S3
• Molecular Weight: 924.30 g/mol
• Exact Mass: 922.06
• IUPAC Name: 2-[4,6,7-trichloro-10',10',22',22'-tetramethyl-1-oxo-12',20'-bis(sulfomethyl)spiro[2-benzofuran-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl]sulfanylacetic acid
• SMILES: CC1(C)C=C(CS(=O)(=O)O)c2cc3c(c4c2N1CCC4)Oc1c(cc2c4c1CCCN4C(C)(C)C=C2CS(=O)(=O)O)C31OC(=O)c2c(Cl)c(Cl)c(SCC(=O)O)c(Cl)c21
• InChI: InChI=1S/C40H37Cl3N2O11S3/c1-38(2)13-18(16-58(49,50)51)22-11-24-34(20-7-5-9-44(38)32(20)22)55-35-21-8-6-10-45-33(21)23(19(14-39(45,3)4)17-59(52,53)54)12-25(35)40(24)28-27(37(48)56-40)29(41)31(43)36(30(28)42)57-15-26(46)47/h11-14H,5-10,15-17H2,1-4H3,(H,46,47)(H,49,50,51)(H,52,53,54)
• InChIKey: GXHDVLCYVVECOB-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 188.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.30
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,6,7-trichloro-10',10',22',22'-tetramethyl-1-oxo-12',20'-bis(sulfomethyl)spiro[2-benzofuran-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl]sulfanylacetic acid?

The IUPAC name of 2-[4,6,7-trichloro-10',10',22',22'-tetramethyl-1-oxo-12',20'-bis(sulfomethyl)spiro[2-benzofuran-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl]sulfanylacetic acid (CID 168817684) is 2-[4,6,7-trichloro-10',10',22',22'-tetramethyl-1-oxo-12',20'-bis(sulfomethyl)spiro[2-benzofuran-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl]sulfanylacetic acid.

What is the SMILES notation for 2-[4,6,7-trichloro-10',10',22',22'-tetramethyl-1-oxo-12',20'-bis(sulfomethyl)spiro[2-benzofuran-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl]sulfanylacetic acid?

The canonical SMILES for 2-[4,6,7-trichloro-10',10',22',22'-tetramethyl-1-oxo-12',20'-bis(sulfomethyl)spiro[2-benzofuran-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl]sulfanylacetic acid is CC1(C)C=C(CS(=O)(=O)O)c2cc3c(c4c2N1CCC4)Oc1c(cc2c4c1CCCN4C(C)(C)C=C2CS(=O)(=O)O)C31OC(=O)c2c(Cl)c(Cl)c(SCC(=O)O)c(Cl)c21.

What is the InChIKey of 2-[4,6,7-trichloro-10',10',22',22'-tetramethyl-1-oxo-12',20'-bis(sulfomethyl)spiro[2-benzofuran-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl]sulfanylacetic acid?

The InChIKey is GXHDVLCYVVECOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37Cl3N2O11S3/c1-38(2)13-18(16-58(49,50)51)22-11-24-34(20-7-5-9-44(38)32(20)22)55-35-21-8-6-10-45-33(21)23(19(14-39(45,3)4)17-59(52,53)54)12-25(35)40(24)28-27(37(48)56-40)29(41)31(43)36(30(28)42)57-15-26(46)47/h11-14H,5-10,15-17H2,1-4H3,(H,46,47)(H,49,50,51)(H,52,53,54).

What are the key properties of 2-[4,6,7-trichloro-10',10',22',22'-tetramethyl-1-oxo-12',20'-bis(sulfomethyl)spiro[2-benzofuran-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl]sulfanylacetic acid?

2-[4,6,7-trichloro-10',10',22',22'-tetramethyl-1-oxo-12',20'-bis(sulfomethyl)spiro[2-benzofuran-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl]sulfanylacetic acid has a molecular weight of 924.30 g/mol, XLogP of 8.02, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,6,7-trichloro-10',10',22',22'-tetramethyl-1-oxo-12',20'-bis(sulfomethyl)spiro[2-benzofuran-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl]sulfanylacetic acid is sourced from PubChem (CID 168817684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).