actinium;(E)-N-[1-[[(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]amino]-1-oxopropan-2-yl]but-2-enamide

C36H41AcN5O8S — CID 58843668

About actinium;(E)-N-[1-[[(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]amino]-1-oxopropan-2-yl]but-2-enamide

actinium;(E)-N-[1-[[(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]amino]-1-oxopropan-2-yl]but-2-enamide (PubChem CID 58843668) has the molecular formula C36H41AcN5O8S and a molecular weight of 930.82 g/mol. Its IUPAC name is actinium;(E)-N-[1-[[(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]amino]-1-oxopropan-2-yl]but-2-enamide.

Molecular Properties

• Compound Name: actinium;(E)-N-[1-[[(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]amino]-1-oxopropan-2-yl]but-2-enamide
• PubChem CID: 58843668
• Molecular Formula: C36H41AcN5O8S
• Molecular Weight: 930.82 g/mol
• Exact Mass: 930.30
• IUPAC Name: actinium;(E)-N-[1-[[(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]amino]-1-oxopropan-2-yl]but-2-enamide
• SMILES: C/C=C/C(=O)NC(C)C(=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/C36H41N5O8S.Ac/c1-7-8-24(42)38-18(5)35(45)39-20-13-50-34-27-26(33-32(48-14-49-33)17(4)31(27)44)23(12-47-36(20)46)41-22(11-37)21-10-19-9-15(2)16(3)30(43)25(19)28(29(34)41)40(21)6;/h7-9,18,20-23,28-29,34,43-44H,10,12-14H2,1-6H3,(H,38,42)(H,39,45);/b8-7+;/t18?,20-,21-,22-,23+,28+,29?,34+;/m0./s1
• InChIKey: KFSDVTWLUCUZII-IIEZMBCVSA-N
• XLogP: 2.88
• TPSA: 173.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.82
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of actinium;(E)-N-[1-[[(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]amino]-1-oxopropan-2-yl]but-2-enamide?

The IUPAC name of actinium;(E)-N-[1-[[(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]amino]-1-oxopropan-2-yl]but-2-enamide (CID 58843668) is actinium;(E)-N-[1-[[(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]amino]-1-oxopropan-2-yl]but-2-enamide.

What is the SMILES notation for actinium;(E)-N-[1-[[(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]amino]-1-oxopropan-2-yl]but-2-enamide?

The canonical SMILES for actinium;(E)-N-[1-[[(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]amino]-1-oxopropan-2-yl]but-2-enamide is C/C=C/C(=O)NC(C)C(=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;(E)-N-[1-[[(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]amino]-1-oxopropan-2-yl]but-2-enamide?

The InChIKey is KFSDVTWLUCUZII-IIEZMBCVSA-N. The full InChI is InChI=1S/C36H41N5O8S.Ac/c1-7-8-24(42)38-18(5)35(45)39-20-13-50-34-27-26(33-32(48-14-49-33)17(4)31(27)44)23(12-47-36(20)46)41-22(11-37)21-10-19-9-15(2)16(3)30(43)25(19)28(29(34)41)40(21)6;/h7-9,18,20-23,28-29,34,43-44H,10,12-14H2,1-6H3,(H,38,42)(H,39,45);/b8-7+;/t18?,20-,21-,22-,23+,28+,29?,34+;/m0./s1.

What are the key properties of actinium;(E)-N-[1-[[(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]amino]-1-oxopropan-2-yl]but-2-enamide?

actinium;(E)-N-[1-[[(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]amino]-1-oxopropan-2-yl]but-2-enamide has a molecular weight of 930.82 g/mol, XLogP of 2.88, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;(E)-N-[1-[[(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]amino]-1-oxopropan-2-yl]but-2-enamide is sourced from PubChem (CID 58843668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).