actinium;methyl N-[4-hydroperoxy-3-methyl-4-[(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]butan-2-yl]carbamate

C29H47Ac2NO9 — CID 59033450

About actinium;methyl N-[4-hydroperoxy-3-methyl-4-[(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]butan-2-yl]carbamate

actinium;methyl N-[4-hydroperoxy-3-methyl-4-[(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]butan-2-yl]carbamate (PubChem CID 59033450) has the molecular formula C29H47Ac2NO9 and a molecular weight of 1007.69 g/mol. Its IUPAC name is actinium;methyl N-[4-hydroperoxy-3-methyl-4-[(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]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: actinium;methyl N-[4-hydroperoxy-3-methyl-4-[(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]butan-2-yl]carbamate
• PubChem CID: 59033450
• Molecular Formula: C29H47Ac2NO9
• Molecular Weight: 1007.69 g/mol
• Exact Mass: 1007.38
• IUPAC Name: actinium;methyl N-[4-hydroperoxy-3-methyl-4-[(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]butan-2-yl]carbamate
• SMILES: COC(=O)NC(C)C(C)C(OO)C1CC2(O)C(C)C3C4(O)COC4C[C@H](C)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C.[Ac].[Ac]
• InChI: InChI=1S/C29H47NO9.2Ac/c1-13-10-19-28(34,12-38-19)23-16(4)29(35)11-18(22(39-36)14(2)17(5)30-25(33)37-9)15(3)20(26(29,6)7)21(31)24(32)27(13,23)8;;/h13-14,16-19,21-23,31,34-36H,10-12H2,1-9H3,(H,30,33);;/t13-,14?,16?,17?,18?,19?,21?,22?,23?,27+,28?,29?;;/m0../s1
• InChIKey: YLPKKHPCVGATRX-SDVBIYIISA-N
• XLogP: 2.69
• TPSA: 154.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1007.69
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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;methyl N-[4-hydroperoxy-3-methyl-4-[(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]butan-2-yl]carbamate?

The IUPAC name of actinium;methyl N-[4-hydroperoxy-3-methyl-4-[(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]butan-2-yl]carbamate (CID 59033450) is actinium;methyl N-[4-hydroperoxy-3-methyl-4-[(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]butan-2-yl]carbamate.

What is the SMILES notation for actinium;methyl N-[4-hydroperoxy-3-methyl-4-[(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]butan-2-yl]carbamate?

The canonical SMILES for actinium;methyl N-[4-hydroperoxy-3-methyl-4-[(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]butan-2-yl]carbamate is COC(=O)NC(C)C(C)C(OO)C1CC2(O)C(C)C3C4(O)COC4C[C@H](C)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C.[Ac].[Ac].

What is the InChIKey of actinium;methyl N-[4-hydroperoxy-3-methyl-4-[(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]butan-2-yl]carbamate?

The InChIKey is YLPKKHPCVGATRX-SDVBIYIISA-N. The full InChI is InChI=1S/C29H47NO9.2Ac/c1-13-10-19-28(34,12-38-19)23-16(4)29(35)11-18(22(39-36)14(2)17(5)30-25(33)37-9)15(3)20(26(29,6)7)21(31)24(32)27(13,23)8;;/h13-14,16-19,21-23,31,34-36H,10-12H2,1-9H3,(H,30,33);;/t13-,14?,16?,17?,18?,19?,21?,22?,23?,27+,28?,29?;;/m0../s1.

What are the key properties of actinium;methyl N-[4-hydroperoxy-3-methyl-4-[(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]butan-2-yl]carbamate?

actinium;methyl N-[4-hydroperoxy-3-methyl-4-[(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]butan-2-yl]carbamate has a molecular weight of 1007.69 g/mol, XLogP of 2.69, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;methyl N-[4-hydroperoxy-3-methyl-4-[(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]butan-2-yl]carbamate is sourced from PubChem (CID 59033450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).