actinium;(E)-N-[[(1R,6R,8R,9S)-8-cyano-5-(1,3-dioxol-4-yl)-15-hydroxy-4-[(Z)-1-hydroxyprop-1-enyl]-13,14,17-trimethyl-7,17-diazatetracyclo[7.7.1.02,7.011,16]heptadeca-4,11(16),12,14-tetraen-6-yl]methyl]-3-phenylprop-2-enamide

C35H38AcN4O5 — CID 58912762

About actinium;(E)-N-[[(1R,6R,8R,9S)-8-cyano-5-(1,3-dioxol-4-yl)-15-hydroxy-4-[(Z)-1-hydroxyprop-1-enyl]-13,14,17-trimethyl-7,17-diazatetracyclo[7.7.1.02,7.011,16]heptadeca-4,11(16),12,14-tetraen-6-yl]methyl]-3-phenylprop-2-enamide

actinium;(E)-N-[[(1R,6R,8R,9S)-8-cyano-5-(1,3-dioxol-4-yl)-15-hydroxy-4-[(Z)-1-hydroxyprop-1-enyl]-13,14,17-trimethyl-7,17-diazatetracyclo[7.7.1.02,7.011,16]heptadeca-4,11(16),12,14-tetraen-6-yl]methyl]-3-phenylprop-2-enamide (PubChem CID 58912762) has the molecular formula C35H38AcN4O5 and a molecular weight of 821.71 g/mol. Its IUPAC name is actinium;(E)-N-[[(1R,6R,8R,9S)-8-cyano-5-(1,3-dioxol-4-yl)-15-hydroxy-4-[(Z)-1-hydroxyprop-1-enyl]-13,14,17-trimethyl-7,17-diazatetracyclo[7.7.1.02,7.011,16]heptadeca-4,11(16),12,14-tetraen-6-yl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: actinium;(E)-N-[[(1R,6R,8R,9S)-8-cyano-5-(1,3-dioxol-4-yl)-15-hydroxy-4-[(Z)-1-hydroxyprop-1-enyl]-13,14,17-trimethyl-7,17-diazatetracyclo[7.7.1.02,7.011,16]heptadeca-4,11(16),12,14-tetraen-6-yl]methyl]-3-phenylprop-2-enamide
• PubChem CID: 58912762
• Molecular Formula: C35H38AcN4O5
• Molecular Weight: 821.71 g/mol
• Exact Mass: 821.31
• IUPAC Name: actinium;(E)-N-[[(1R,6R,8R,9S)-8-cyano-5-(1,3-dioxol-4-yl)-15-hydroxy-4-[(Z)-1-hydroxyprop-1-enyl]-13,14,17-trimethyl-7,17-diazatetracyclo[7.7.1.02,7.011,16]heptadeca-4,11(16),12,14-tetraen-6-yl]methyl]-3-phenylprop-2-enamide
• SMILES: C/C=C(\O)C1=C(C2=COCO2)[C@H](CNC(=O)/C=C/c2ccccc2)N2C(C1)[C@H]1c3c(cc(C)c(C)c3O)C[C@@H]([C@@H]2C#N)N1C.[Ac]
• InChI: InChI=1S/C35H38N4O5.Ac/c1-5-29(40)24-15-26-34-32-23(13-20(2)21(3)35(32)42)14-25(38(34)4)27(16-36)39(26)28(33(24)30-18-43-19-44-30)17-37-31(41)12-11-22-9-7-6-8-10-22;/h5-13,18,25-28,34,40,42H,14-15,17,19H2,1-4H3,(H,37,41);/b12-11+,29-5-;/t25-,26?,27-,28-,34-;/m0./s1
• InChIKey: ZWIVWZYTSWGMQD-MYSNEZOZSA-N
• XLogP: 4.69
• TPSA: 118.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	821.71
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of actinium;(E)-N-[[(1R,6R,8R,9S)-8-cyano-5-(1,3-dioxol-4-yl)-15-hydroxy-4-[(Z)-1-hydroxyprop-1-enyl]-13,14,17-trimethyl-7,17-diazatetracyclo[7.7.1.02,7.011,16]heptadeca-4,11(16),12,14-tetraen-6-yl]methyl]-3-phenylprop-2-enamide?

The IUPAC name of actinium;(E)-N-[[(1R,6R,8R,9S)-8-cyano-5-(1,3-dioxol-4-yl)-15-hydroxy-4-[(Z)-1-hydroxyprop-1-enyl]-13,14,17-trimethyl-7,17-diazatetracyclo[7.7.1.02,7.011,16]heptadeca-4,11(16),12,14-tetraen-6-yl]methyl]-3-phenylprop-2-enamide (CID 58912762) is actinium;(E)-N-[[(1R,6R,8R,9S)-8-cyano-5-(1,3-dioxol-4-yl)-15-hydroxy-4-[(Z)-1-hydroxyprop-1-enyl]-13,14,17-trimethyl-7,17-diazatetracyclo[7.7.1.02,7.011,16]heptadeca-4,11(16),12,14-tetraen-6-yl]methyl]-3-phenylprop-2-enamide.

What is the SMILES notation for actinium;(E)-N-[[(1R,6R,8R,9S)-8-cyano-5-(1,3-dioxol-4-yl)-15-hydroxy-4-[(Z)-1-hydroxyprop-1-enyl]-13,14,17-trimethyl-7,17-diazatetracyclo[7.7.1.02,7.011,16]heptadeca-4,11(16),12,14-tetraen-6-yl]methyl]-3-phenylprop-2-enamide?

The canonical SMILES for actinium;(E)-N-[[(1R,6R,8R,9S)-8-cyano-5-(1,3-dioxol-4-yl)-15-hydroxy-4-[(Z)-1-hydroxyprop-1-enyl]-13,14,17-trimethyl-7,17-diazatetracyclo[7.7.1.02,7.011,16]heptadeca-4,11(16),12,14-tetraen-6-yl]methyl]-3-phenylprop-2-enamide is C/C=C(\O)C1=C(C2=COCO2)[C@H](CNC(=O)/C=C/c2ccccc2)N2C(C1)[C@H]1c3c(cc(C)c(C)c3O)C[C@@H]([C@@H]2C#N)N1C.[Ac].

What is the InChIKey of actinium;(E)-N-[[(1R,6R,8R,9S)-8-cyano-5-(1,3-dioxol-4-yl)-15-hydroxy-4-[(Z)-1-hydroxyprop-1-enyl]-13,14,17-trimethyl-7,17-diazatetracyclo[7.7.1.02,7.011,16]heptadeca-4,11(16),12,14-tetraen-6-yl]methyl]-3-phenylprop-2-enamide?

The InChIKey is ZWIVWZYTSWGMQD-MYSNEZOZSA-N. The full InChI is InChI=1S/C35H38N4O5.Ac/c1-5-29(40)24-15-26-34-32-23(13-20(2)21(3)35(32)42)14-25(38(34)4)27(16-36)39(26)28(33(24)30-18-43-19-44-30)17-37-31(41)12-11-22-9-7-6-8-10-22;/h5-13,18,25-28,34,40,42H,14-15,17,19H2,1-4H3,(H,37,41);/b12-11+,29-5-;/t25-,26?,27-,28-,34-;/m0./s1.

What are the key properties of actinium;(E)-N-[[(1R,6R,8R,9S)-8-cyano-5-(1,3-dioxol-4-yl)-15-hydroxy-4-[(Z)-1-hydroxyprop-1-enyl]-13,14,17-trimethyl-7,17-diazatetracyclo[7.7.1.02,7.011,16]heptadeca-4,11(16),12,14-tetraen-6-yl]methyl]-3-phenylprop-2-enamide?

actinium;(E)-N-[[(1R,6R,8R,9S)-8-cyano-5-(1,3-dioxol-4-yl)-15-hydroxy-4-[(Z)-1-hydroxyprop-1-enyl]-13,14,17-trimethyl-7,17-diazatetracyclo[7.7.1.02,7.011,16]heptadeca-4,11(16),12,14-tetraen-6-yl]methyl]-3-phenylprop-2-enamide has a molecular weight of 821.71 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;(E)-N-[[(1R,6R,8R,9S)-8-cyano-5-(1,3-dioxol-4-yl)-15-hydroxy-4-[(Z)-1-hydroxyprop-1-enyl]-13,14,17-trimethyl-7,17-diazatetracyclo[7.7.1.02,7.011,16]heptadeca-4,11(16),12,14-tetraen-6-yl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 58912762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).