[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate;actinium

C54H79AcNO13 — CID 59083829

About [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate;actinium

[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate;actinium (PubChem CID 59083829) has the molecular formula C54H79AcNO13 and a molecular weight of 1177.22 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate;actinium.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate;actinium
• PubChem CID: 59083829
• Molecular Formula: C54H79AcNO13
• Molecular Weight: 1177.22 g/mol
• Exact Mass: 1176.58
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate;actinium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H]1C[C@H]2OC[C@@]2(O)[C@H]2[C@H](OC(C)=O)[C@]3(O)CC(OC(=O)C(C)[C@H](C)NC(=O)OC(C)(C)C)C(C)=C([C@@H](O)C(=O)[C@]12C)C3(C)C.[Ac]
• InChI: InChI=1S/C54H79NO13.Ac/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(57)67-40-32-41-53(62,34-64-41)45-47(65-38(5)56)54(63)33-39(36(3)43(51(54,9)10)44(58)46(59)52(40,45)11)66-48(60)35(2)37(4)55-49(61)68-50(6,7)8;/h13-14,16-17,19-20,22-23,25-26,28-29,35,37,39-41,44-45,47,58,62-63H,12,15,18,21,24,27,30-34H2,1-11H3,(H,55,61);/b14-13-,17-16-,20-19-,23-22-,26-25-,29-28-;/t35?,37-,39?,40-,41+,44+,45-,47-,52+,53-,54+;/m0./s1
• InChIKey: DMBXMRXYJHEYAJ-XXBVIVNYSA-N
• XLogP: 8.35
• TPSA: 204.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.22
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate;actinium?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate;actinium (CID 59083829) is [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate;actinium.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate;actinium?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate;actinium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H]1C[C@H]2OC[C@@]2(O)[C@H]2[C@H](OC(C)=O)[C@]3(O)CC(OC(=O)C(C)[C@H](C)NC(=O)OC(C)(C)C)C(C)=C([C@@H](O)C(=O)[C@]12C)C3(C)C.[Ac].

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate;actinium?

The InChIKey is DMBXMRXYJHEYAJ-XXBVIVNYSA-N. The full InChI is InChI=1S/C54H79NO13.Ac/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(57)67-40-32-41-53(62,34-64-41)45-47(65-38(5)56)54(63)33-39(36(3)43(51(54,9)10)44(58)46(59)52(40,45)11)66-48(60)35(2)37(4)55-49(61)68-50(6,7)8;/h13-14,16-17,19-20,22-23,25-26,28-29,35,37,39-41,44-45,47,58,62-63H,12,15,18,21,24,27,30-34H2,1-11H3,(H,55,61);/b14-13-,17-16-,20-19-,23-22-,26-25-,29-28-;/t35?,37-,39?,40-,41+,44+,45-,47-,52+,53-,54+;/m0./s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate;actinium?

[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate;actinium has a molecular weight of 1177.22 g/mol, XLogP of 8.35, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate;actinium is sourced from PubChem (CID 59083829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).