[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoate;actinium

C35H49Ac2NO13S — CID 59058518

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoate;actinium

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoate;actinium (PubChem CID 59058518) has the molecular formula C35H49Ac2NO13S and a molecular weight of 1177.84 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoate;actinium.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoate;actinium
• PubChem CID: 59058518
• Molecular Formula: C35H49Ac2NO13S
• Molecular Weight: 1177.84 g/mol
• Exact Mass: 1177.35
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoate;actinium
• SMILES: CC(=O)O[C@H]1[C@@H]2[C@]3(O)CO[C@@H]3C[C@H](O)[C@@]2(C)C(=O)[C@H](O)C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OCC(C)(C)C)c3cccs3)C[C@]1(O)C2(C)C.[Ac].[Ac]
• InChI: InChI=1S/C35H49NO13S.2Ac/c1-16-18(49-29(42)25(40)23(19-10-9-11-50-19)36-30(43)47-14-31(3,4)5)13-35(45)28(48-17(2)37)26-33(8,20(38)12-21-34(26,44)15-46-21)27(41)24(39)22(16)32(35,6)7;;/h9-11,18,20-21,23-26,28,38-40,44-45H,12-15H2,1-8H3,(H,36,43);;/t18-,20-,21+,23-,24+,25+,26-,28-,33+,34-,35+;;/m0../s1
• InChIKey: RNIKXTCBFQGXRI-DNBWTFIJSA-N
• XLogP: 1.70
• TPSA: 218.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.84
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoate;actinium?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoate;actinium (CID 59058518) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoate;actinium.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoate;actinium?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoate;actinium is CC(=O)O[C@H]1[C@@H]2[C@]3(O)CO[C@@H]3C[C@H](O)[C@@]2(C)C(=O)[C@H](O)C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OCC(C)(C)C)c3cccs3)C[C@]1(O)C2(C)C.[Ac].[Ac].

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoate;actinium?

The InChIKey is RNIKXTCBFQGXRI-DNBWTFIJSA-N. The full InChI is InChI=1S/C35H49NO13S.2Ac/c1-16-18(49-29(42)25(40)23(19-10-9-11-50-19)36-30(43)47-14-31(3,4)5)13-35(45)28(48-17(2)37)26-33(8,20(38)12-21-34(26,44)15-46-21)27(41)24(39)22(16)32(35,6)7;;/h9-11,18,20-21,23-26,28,38-40,44-45H,12-15H2,1-8H3,(H,36,43);;/t18-,20-,21+,23-,24+,25+,26-,28-,33+,34-,35+;;/m0../s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoate;actinium?

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoate;actinium has a molecular weight of 1177.84 g/mol, XLogP of 1.70, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoate;actinium is sourced from PubChem (CID 59058518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).