actinium;iodomethane;methane;[(4S,10S)-1,4,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,9S,10S)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-9-methylsulfanylcarbothioyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10R)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C85H111Ac6IO25S2 — CID 160982448

About actinium;iodomethane;methane;[(4S,10S)-1,4,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,9S,10S)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-9-methylsulfanylcarbothioyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10R)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

actinium;iodomethane;methane;[(4S,10S)-1,4,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,9S,10S)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-9-methylsulfanylcarbothioyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10R)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 160982448) has the molecular formula C85H111Ac6IO25S2 and a molecular weight of 3085.84 g/mol. Its IUPAC name is actinium;iodomethane;methane;[(4S,10S)-1,4,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,9S,10S)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-9-methylsulfanylcarbothioyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10R)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: actinium;iodomethane;methane;[(4S,10S)-1,4,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,9S,10S)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-9-methylsulfanylcarbothioyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10R)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 160982448
• Molecular Formula: C85H111Ac6IO25S2
• Molecular Weight: 3085.84 g/mol
• Exact Mass: 3084.76
• IUPAC Name: actinium;iodomethane;methane;[(4S,10S)-1,4,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,9S,10S)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-9-methylsulfanylcarbothioyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10R)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: C.CC1=C2C(O)C(=O)[C@]3(C)C(O)CC4OC[C@@]4(O)C3C(OC(=O)c3ccccc3)C(O)(CC1O)C2(C)C.CC1=C2C(O)C(=O)[C@]3(C)CCC4OC[C@@]4(O)C3C(OC(=O)c3ccccc3)C(O)(CC1O)C2(C)C.CI.CSC(=S)[C@H]1CC2OC[C@@]2(O)C2C(OC(=O)c3ccccc3)C3(O)CC(O)C(C)=C(C(O)C(=O)[C@@]21C)C3(C)C.[Ac].[Ac].[Ac].[Ac].[Ac].[Ac]
• InChI: InChI=1S/C29H36O8S2.C27H34O9.C27H34O8.CH3I.CH4.6Ac/c1-14-17(30)12-29(35)23(37-24(33)15-9-7-6-8-10-15)21-27(4,22(32)20(31)19(14)26(29,2)3)16(25(38)39-5)11-18-28(21,34)13-36-18;1-13-15(28)11-27(34)22(36-23(32)14-8-6-5-7-9-14)20-25(4,16(29)10-17-26(20,33)12-35-17)21(31)19(30)18(13)24(27,2)3;1-14-16(28)12-27(33)22(35-23(31)15-8-6-5-7-9-15)20-25(4,11-10-17-26(20,32)13-34-17)21(30)19(29)18(14)24(27,2)3;1-2;;;;;;;/h6-10,16-18,20-21,23,30-31,34-35H,11-13H2,1-5H3;5-9,15-17,19-20,22,28-30,33-34H,10-12H2,1-4H3;5-9,16-17,19-20,22,28-29,32-33H,10-13H2,1-4H3;1H3;1H4;;;;;;/t16-,17?,18?,20?,21?,23?,27-,28+,29?;15?,16?,17?,19?,20?,22?,25-,26+,27?;16?,17?,19?,20?,22?,25-,26+,27?;;;;;;;;/m111......../s1
• InChIKey: PCQVXMYHCSYRPB-QRNWKCLNSA-N
• XLogP: 6.20
• TPSA: 420.79 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 7
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3085.84
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of actinium;iodomethane;methane;[(4S,10S)-1,4,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,9S,10S)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-9-methylsulfanylcarbothioyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10R)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of actinium;iodomethane;methane;[(4S,10S)-1,4,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,9S,10S)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-9-methylsulfanylcarbothioyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10R)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 160982448) is actinium;iodomethane;methane;[(4S,10S)-1,4,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,9S,10S)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-9-methylsulfanylcarbothioyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10R)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for actinium;iodomethane;methane;[(4S,10S)-1,4,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,9S,10S)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-9-methylsulfanylcarbothioyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10R)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for actinium;iodomethane;methane;[(4S,10S)-1,4,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,9S,10S)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-9-methylsulfanylcarbothioyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10R)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is C.CC1=C2C(O)C(=O)[C@]3(C)C(O)CC4OC[C@@]4(O)C3C(OC(=O)c3ccccc3)C(O)(CC1O)C2(C)C.CC1=C2C(O)C(=O)[C@]3(C)CCC4OC[C@@]4(O)C3C(OC(=O)c3ccccc3)C(O)(CC1O)C2(C)C.CI.CSC(=S)[C@H]1CC2OC[C@@]2(O)C2C(OC(=O)c3ccccc3)C3(O)CC(O)C(C)=C(C(O)C(=O)[C@@]21C)C3(C)C.[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].

What is the InChIKey of actinium;iodomethane;methane;[(4S,10S)-1,4,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,9S,10S)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-9-methylsulfanylcarbothioyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10R)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is PCQVXMYHCSYRPB-QRNWKCLNSA-N. The full InChI is InChI=1S/C29H36O8S2.C27H34O9.C27H34O8.CH3I.CH4.6Ac/c1-14-17(30)12-29(35)23(37-24(33)15-9-7-6-8-10-15)21-27(4,22(32)20(31)19(14)26(29,2)3)16(25(38)39-5)11-18-28(21,34)13-36-18;1-13-15(28)11-27(34)22(36-23(32)14-8-6-5-7-9-14)20-25(4,16(29)10-17-26(20,33)12-35-17)21(31)19(30)18(13)24(27,2)3;1-14-16(28)12-27(33)22(35-23(31)15-8-6-5-7-9-15)20-25(4,11-10-17-26(20,32)13-34-17)21(30)19(29)18(14)24(27,2)3;1-2;;;;;;;/h6-10,16-18,20-21,23,30-31,34-35H,11-13H2,1-5H3;5-9,15-17,19-20,22,28-30,33-34H,10-12H2,1-4H3;5-9,16-17,19-20,22,28-29,32-33H,10-13H2,1-4H3;1H3;1H4;;;;;;/t16-,17?,18?,20?,21?,23?,27-,28+,29?;15?,16?,17?,19?,20?,22?,25-,26+,27?;16?,17?,19?,20?,22?,25-,26+,27?;;;;;;;;/m111......../s1.

What are the key properties of actinium;iodomethane;methane;[(4S,10S)-1,4,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,9S,10S)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-9-methylsulfanylcarbothioyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10R)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

actinium;iodomethane;methane;[(4S,10S)-1,4,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,9S,10S)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-9-methylsulfanylcarbothioyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10R)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 3085.84 g/mol, XLogP of 6.20, 7 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;iodomethane;methane;[(4S,10S)-1,4,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,9S,10S)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-9-methylsulfanylcarbothioyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10R)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 160982448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).