actinium;3-benzamido-3-phenyl-2-propan-2-yloxypropanoic acid;N-[(3R)-3-hydroperoxy-1-phenyl-2-propan-2-yloxy-3-[(4S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]benzamide;(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

C82H110Ac4N2O19 — CID 158676781

About actinium;3-benzamido-3-phenyl-2-propan-2-yloxypropanoic acid;N-[(3R)-3-hydroperoxy-1-phenyl-2-propan-2-yloxy-3-[(4S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]benzamide;(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

actinium;3-benzamido-3-phenyl-2-propan-2-yloxypropanoic acid;N-[(3R)-3-hydroperoxy-1-phenyl-2-propan-2-yloxy-3-[(4S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]benzamide;(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (PubChem CID 158676781) has the molecular formula C82H110Ac4N2O19 and a molecular weight of 2335.78 g/mol. Its IUPAC name is actinium;3-benzamido-3-phenyl-2-propan-2-yloxypropanoic acid;N-[(3R)-3-hydroperoxy-1-phenyl-2-propan-2-yloxy-3-[(4S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]benzamide;(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.

Molecular Properties

• Compound Name: actinium;3-benzamido-3-phenyl-2-propan-2-yloxypropanoic acid;N-[(3R)-3-hydroperoxy-1-phenyl-2-propan-2-yloxy-3-[(4S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]benzamide;(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
• PubChem CID: 158676781
• Molecular Formula: C82H110Ac4N2O19
• Molecular Weight: 2335.78 g/mol
• Exact Mass: 2334.88
• IUPAC Name: actinium;3-benzamido-3-phenyl-2-propan-2-yloxypropanoic acid;N-[(3R)-3-hydroperoxy-1-phenyl-2-propan-2-yloxy-3-[(4S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]benzamide;(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
• SMILES: CC(C)OC(C(=O)O)C(NC(=O)c1ccccc1)c1ccccc1.CC1=C2C(O)C(=O)[C@@]3(C)C(C(C)C(O)(CC1O)C2(C)C)[C@]1(O)COC1C[C@@H]3C.CC1=C2C(O)C(=O)[C@@]3(C)C(C(C)C(O)(CC1[C@@H](OO)C(OC(C)C)C(NC(=O)c1ccccc1)c1ccccc1)C2(C)C)[C@]1(O)COC1C[C@@H]3C.[Ac].[Ac].[Ac].[Ac]
• InChI: InChI=1S/C41H55NO9.C22H34O6.C19H21NO4.4Ac/c1-22(2)50-34(31(26-15-11-9-12-16-26)42-37(45)27-17-13-10-14-18-27)33(51-48)28-20-41(47)25(5)35-39(8,23(3)19-29-40(35,46)21-49-29)36(44)32(43)30(24(28)4)38(41,6)7;1-10-7-14-21(26,9-28-14)17-12(3)22(27)8-13(23)11(2)15(19(22,4)5)16(24)18(25)20(10,17)6;1-13(2)24-17(19(22)23)16(14-9-5-3-6-10-14)20-18(21)15-11-7-4-8-12-15;;;;/h9-18,22-23,25,28-29,31-35,43,46-48H,19-21H2,1-8H3,(H,42,45);10,12-14,16-17,23-24,26-27H,7-9H2,1-6H3;3-13,16-17H,1-2H3,(H,20,21)(H,22,23);;;;/t23-,25?,28?,29?,31?,32?,33+,34?,35?,39+,40-,41?;10-,12?,13?,14?,16?,17?,20+,21-,22?;;;;;/m00...../s1
• InChIKey: RGVMSUXEARWMMJ-YVXVNLIHSA-N
• XLogP: 9.51
• TPSA: 337.63 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2335.78
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of actinium;3-benzamido-3-phenyl-2-propan-2-yloxypropanoic acid;N-[(3R)-3-hydroperoxy-1-phenyl-2-propan-2-yloxy-3-[(4S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]benzamide;(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?

The IUPAC name of actinium;3-benzamido-3-phenyl-2-propan-2-yloxypropanoic acid;N-[(3R)-3-hydroperoxy-1-phenyl-2-propan-2-yloxy-3-[(4S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]benzamide;(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (CID 158676781) is actinium;3-benzamido-3-phenyl-2-propan-2-yloxypropanoic acid;N-[(3R)-3-hydroperoxy-1-phenyl-2-propan-2-yloxy-3-[(4S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]benzamide;(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.

What is the SMILES notation for actinium;3-benzamido-3-phenyl-2-propan-2-yloxypropanoic acid;N-[(3R)-3-hydroperoxy-1-phenyl-2-propan-2-yloxy-3-[(4S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]benzamide;(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?

The canonical SMILES for actinium;3-benzamido-3-phenyl-2-propan-2-yloxypropanoic acid;N-[(3R)-3-hydroperoxy-1-phenyl-2-propan-2-yloxy-3-[(4S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]benzamide;(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is CC(C)OC(C(=O)O)C(NC(=O)c1ccccc1)c1ccccc1.CC1=C2C(O)C(=O)[C@@]3(C)C(C(C)C(O)(CC1O)C2(C)C)[C@]1(O)COC1C[C@@H]3C.CC1=C2C(O)C(=O)[C@@]3(C)C(C(C)C(O)(CC1[C@@H](OO)C(OC(C)C)C(NC(=O)c1ccccc1)c1ccccc1)C2(C)C)[C@]1(O)COC1C[C@@H]3C.[Ac].[Ac].[Ac].[Ac].

What is the InChIKey of actinium;3-benzamido-3-phenyl-2-propan-2-yloxypropanoic acid;N-[(3R)-3-hydroperoxy-1-phenyl-2-propan-2-yloxy-3-[(4S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]benzamide;(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?

The InChIKey is RGVMSUXEARWMMJ-YVXVNLIHSA-N. The full InChI is InChI=1S/C41H55NO9.C22H34O6.C19H21NO4.4Ac/c1-22(2)50-34(31(26-15-11-9-12-16-26)42-37(45)27-17-13-10-14-18-27)33(51-48)28-20-41(47)25(5)35-39(8,23(3)19-29-40(35,46)21-49-29)36(44)32(43)30(24(28)4)38(41,6)7;1-10-7-14-21(26,9-28-14)17-12(3)22(27)8-13(23)11(2)15(19(22,4)5)16(24)18(25)20(10,17)6;1-13(2)24-17(19(22)23)16(14-9-5-3-6-10-14)20-18(21)15-11-7-4-8-12-15;;;;/h9-18,22-23,25,28-29,31-35,43,46-48H,19-21H2,1-8H3,(H,42,45);10,12-14,16-17,23-24,26-27H,7-9H2,1-6H3;3-13,16-17H,1-2H3,(H,20,21)(H,22,23);;;;/t23-,25?,28?,29?,31?,32?,33+,34?,35?,39+,40-,41?;10-,12?,13?,14?,16?,17?,20+,21-,22?;;;;;/m00...../s1.

What are the key properties of actinium;3-benzamido-3-phenyl-2-propan-2-yloxypropanoic acid;N-[(3R)-3-hydroperoxy-1-phenyl-2-propan-2-yloxy-3-[(4S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]benzamide;(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?

actinium;3-benzamido-3-phenyl-2-propan-2-yloxypropanoic acid;N-[(3R)-3-hydroperoxy-1-phenyl-2-propan-2-yloxy-3-[(4S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]benzamide;(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one has a molecular weight of 2335.78 g/mol, XLogP of 9.51, 16 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;3-benzamido-3-phenyl-2-propan-2-yloxypropanoic acid;N-[(3R)-3-hydroperoxy-1-phenyl-2-propan-2-yloxy-3-[(4S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]benzamide;(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is sourced from PubChem (CID 158676781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).