actinium;(1R,3R,11S,12R,14S,26R)-26-(1,3-dioxoisoindol-2-yl)-22-hydroxy-5-(methoxymethoxy)-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile

C39H38AcN4O9S — CID 59115835

About actinium;(1R,3R,11S,12R,14S,26R)-26-(1,3-dioxoisoindol-2-yl)-22-hydroxy-5-(methoxymethoxy)-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile

actinium;(1R,3R,11S,12R,14S,26R)-26-(1,3-dioxoisoindol-2-yl)-22-hydroxy-5-(methoxymethoxy)-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile (PubChem CID 59115835) has the molecular formula C39H38AcN4O9S and a molecular weight of 965.82 g/mol. Its IUPAC name is actinium;(1R,3R,11S,12R,14S,26R)-26-(1,3-dioxoisoindol-2-yl)-22-hydroxy-5-(methoxymethoxy)-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile.

Molecular Properties

• Compound Name: actinium;(1R,3R,11S,12R,14S,26R)-26-(1,3-dioxoisoindol-2-yl)-22-hydroxy-5-(methoxymethoxy)-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile
• PubChem CID: 59115835
• Molecular Formula: C39H38AcN4O9S
• Molecular Weight: 965.82 g/mol
• Exact Mass: 965.26
• IUPAC Name: actinium;(1R,3R,11S,12R,14S,26R)-26-(1,3-dioxoisoindol-2-yl)-22-hydroxy-5-(methoxymethoxy)-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile
• SMILES: COCOc1c(C)c(C)cc2c1[C@@H]1C3[C@@H]4SC[C@H](N5C(=O)c6ccccc6C5=O)C(=O)OC[C@H](c5c6c(c(C)c(O)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C.[Ac]
• InChI: InChI=1S/C39H38N4O9S.Ac/c1-17-10-20-11-23-24(12-40)42-25-13-49-39(47)26(43-37(45)21-8-6-7-9-22(21)38(43)46)14-53-36(29-28(25)35-34(51-16-52-35)19(3)32(29)44)31(42)30(41(23)4)27(20)33(18(17)2)50-15-48-5;/h6-10,23-26,30-31,36,44H,11,13-16H2,1-5H3;/t23-,24-,25+,26-,30+,31?,36+;/m0./s1
• InChIKey: CIJXNHXJVWRNEY-XDPSXKBASA-N
• XLogP: 4.25
• TPSA: 151.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.82
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of actinium;(1R,3R,11S,12R,14S,26R)-26-(1,3-dioxoisoindol-2-yl)-22-hydroxy-5-(methoxymethoxy)-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile?

The IUPAC name of actinium;(1R,3R,11S,12R,14S,26R)-26-(1,3-dioxoisoindol-2-yl)-22-hydroxy-5-(methoxymethoxy)-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile (CID 59115835) is actinium;(1R,3R,11S,12R,14S,26R)-26-(1,3-dioxoisoindol-2-yl)-22-hydroxy-5-(methoxymethoxy)-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile.

What is the SMILES notation for actinium;(1R,3R,11S,12R,14S,26R)-26-(1,3-dioxoisoindol-2-yl)-22-hydroxy-5-(methoxymethoxy)-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile?

The canonical SMILES for actinium;(1R,3R,11S,12R,14S,26R)-26-(1,3-dioxoisoindol-2-yl)-22-hydroxy-5-(methoxymethoxy)-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile is COCOc1c(C)c(C)cc2c1[C@@H]1C3[C@@H]4SC[C@H](N5C(=O)c6ccccc6C5=O)C(=O)OC[C@H](c5c6c(c(C)c(O)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C.[Ac].

What is the InChIKey of actinium;(1R,3R,11S,12R,14S,26R)-26-(1,3-dioxoisoindol-2-yl)-22-hydroxy-5-(methoxymethoxy)-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile?

The InChIKey is CIJXNHXJVWRNEY-XDPSXKBASA-N. The full InChI is InChI=1S/C39H38N4O9S.Ac/c1-17-10-20-11-23-24(12-40)42-25-13-49-39(47)26(43-37(45)21-8-6-7-9-22(21)38(43)46)14-53-36(29-28(25)35-34(51-16-52-35)19(3)32(29)44)31(42)30(41(23)4)27(20)33(18(17)2)50-15-48-5;/h6-10,23-26,30-31,36,44H,11,13-16H2,1-5H3;/t23-,24-,25+,26-,30+,31?,36+;/m0./s1.

What are the key properties of actinium;(1R,3R,11S,12R,14S,26R)-26-(1,3-dioxoisoindol-2-yl)-22-hydroxy-5-(methoxymethoxy)-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile?

actinium;(1R,3R,11S,12R,14S,26R)-26-(1,3-dioxoisoindol-2-yl)-22-hydroxy-5-(methoxymethoxy)-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile has a molecular weight of 965.82 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;(1R,3R,11S,12R,14S,26R)-26-(1,3-dioxoisoindol-2-yl)-22-hydroxy-5-(methoxymethoxy)-6,7,21,30-tetramethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-12-carbonitrile is sourced from PubChem (CID 59115835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).