actinium;N-[(1R,3R,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-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-hexaen-26-yl]-2-methylbenzamide

C37H38AcN4O7S — CID 58843799

About actinium;N-[(1R,3R,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-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-hexaen-26-yl]-2-methylbenzamide

actinium;N-[(1R,3R,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-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-hexaen-26-yl]-2-methylbenzamide (PubChem CID 58843799) has the molecular formula C37H38AcN4O7S and a molecular weight of 909.80 g/mol. Its IUPAC name is actinium;N-[(1R,3R,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-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-hexaen-26-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: actinium;N-[(1R,3R,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-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-hexaen-26-yl]-2-methylbenzamide
• PubChem CID: 58843799
• Molecular Formula: C37H38AcN4O7S
• Molecular Weight: 909.80 g/mol
• Exact Mass: 909.27
• IUPAC Name: actinium;N-[(1R,3R,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-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-hexaen-26-yl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)N[C@H]1CS[C@@H]2c3c(O)c(C)c4c(c3[C@@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(C)c3O)C[C@@H]([C@@H]1C#N)N2C)OCO4.[Ac]
• InChI: InChI=1S/C37H38N4O7S.Ac/c1-16-8-6-7-9-21(16)36(44)39-22-14-49-35-28-27(34-33(47-15-48-34)19(4)32(28)43)25(13-46-37(22)45)41-24(12-38)23-11-20-10-17(2)18(3)31(42)26(20)29(30(35)41)40(23)5;/h6-10,22-25,29-30,35,42-43H,11,13-15H2,1-5H3,(H,39,44);/t22-,23-,24-,25+,29+,30?,35+;/m0./s1
• InChIKey: SLQVRUWPSWYMTK-ALIOFANHSA-N
• XLogP: 4.42
• TPSA: 144.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.80
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of actinium;N-[(1R,3R,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-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-hexaen-26-yl]-2-methylbenzamide?

The IUPAC name of actinium;N-[(1R,3R,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-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-hexaen-26-yl]-2-methylbenzamide (CID 58843799) is actinium;N-[(1R,3R,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-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-hexaen-26-yl]-2-methylbenzamide.

What is the SMILES notation for actinium;N-[(1R,3R,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-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-hexaen-26-yl]-2-methylbenzamide?

The canonical SMILES for actinium;N-[(1R,3R,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-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-hexaen-26-yl]-2-methylbenzamide is Cc1ccccc1C(=O)N[C@H]1CS[C@@H]2c3c(O)c(C)c4c(c3[C@@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(C)c3O)C[C@@H]([C@@H]1C#N)N2C)OCO4.[Ac].

What is the InChIKey of actinium;N-[(1R,3R,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-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-hexaen-26-yl]-2-methylbenzamide?

The InChIKey is SLQVRUWPSWYMTK-ALIOFANHSA-N. The full InChI is InChI=1S/C37H38N4O7S.Ac/c1-16-8-6-7-9-21(16)36(44)39-22-14-49-35-28-27(34-33(47-15-48-34)19(4)32(28)43)25(13-46-37(22)45)41-24(12-38)23-11-20-10-17(2)18(3)31(42)26(20)29(30(35)41)40(23)5;/h6-10,22-25,29-30,35,42-43H,11,13-15H2,1-5H3,(H,39,44);/t22-,23-,24-,25+,29+,30?,35+;/m0./s1.

What are the key properties of actinium;N-[(1R,3R,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-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-hexaen-26-yl]-2-methylbenzamide?

actinium;N-[(1R,3R,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-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-hexaen-26-yl]-2-methylbenzamide has a molecular weight of 909.80 g/mol, XLogP of 4.42, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;N-[(1R,3R,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-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-hexaen-26-yl]-2-methylbenzamide is sourced from PubChem (CID 58843799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).