6-[(17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)sulfonyl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-carboxylic acid

C₄₆H₄₈N₂O₈S — CID 139587061

About 6-[(17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)sulfonyl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-carboxylic acid

6-[(17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)sulfonyl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-carboxylic acid (PubChem CID 139587061) has the molecular formula C₄₆H₄₈N₂O₈S and a molecular weight of 788.96 g/mol. Its IUPAC name is 6-[(17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)sulfonyl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)sulfonyl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-carboxylic acid
• PubChem CID: 139587061
• Molecular Formula: C₄₆H₄₈N₂O₈S
• Molecular Weight: 788.96 g/mol
• Exact Mass: 788.31
• IUPAC Name: 6-[(17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)sulfonyl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-carboxylic acid
• SMILES: CC12CCC(O)C(C)(C(=O)O)C1CCc1cc3[nH]c4ccc(S(=O)(=O)n5c6ccccc6c6cc7c(cc65)CCC5C7(C)CCC(O)C5(C)C(=O)O)cc4c3cc12
• InChI: InChI=1S/C46H48N2O8S/c1-43-17-15-39(49)45(3,41(51)52)37(43)13-9-24-19-34-29(22-31(24)43)28-21-26(11-12-33(28)47-34)57(55,56)48-35-8-6-5-7-27(35)30-23-32-25(20-36(30)48)10-14-38-44(32,2)18-16-40(50)46(38,4)42(53)54/h5-8,11-12,19-23,37-40,47,49-50H,9-10,13-18H2,1-4H3,(H,51,52)(H,53,54)
• InChIKey: JBUHSCUDVQFUJD-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 169.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.96
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)sulfonyl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-carboxylic acid?

The IUPAC name of 6-[(17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)sulfonyl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-carboxylic acid (CID 139587061) is 6-[(17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)sulfonyl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-carboxylic acid.

What is the SMILES notation for 6-[(17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)sulfonyl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-carboxylic acid?

The canonical SMILES for 6-[(17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)sulfonyl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-carboxylic acid is CC12CCC(O)C(C)(C(=O)O)C1CCc1cc3[nH]c4ccc(S(=O)(=O)n5c6ccccc6c6cc7c(cc65)CCC5C7(C)CCC(O)C5(C)C(=O)O)cc4c3cc12.

What is the InChIKey of 6-[(17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)sulfonyl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-carboxylic acid?

The InChIKey is JBUHSCUDVQFUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N2O8S/c1-43-17-15-39(49)45(3,41(51)52)37(43)13-9-24-19-34-29(22-31(24)43)28-21-26(11-12-33(28)47-34)57(55,56)48-35-8-6-5-7-27(35)30-23-32-25(20-36(30)48)10-14-38-44(32,2)18-16-40(50)46(38,4)42(53)54/h5-8,11-12,19-23,37-40,47,49-50H,9-10,13-18H2,1-4H3,(H,51,52)(H,53,54).

What are the key properties of 6-[(17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)sulfonyl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-carboxylic acid?

6-[(17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)sulfonyl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-carboxylic acid has a molecular weight of 788.96 g/mol, XLogP of 7.80, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)sulfonyl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-carboxylic acid is sourced from PubChem (CID 139587061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139587061 — identifiers, structure, computed properties (public domain)

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