actinium;[(2S,4S,10S)-1,4,12-trihydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate

C33H46Ac2O9 — CID 157282529

About actinium;[(2S,4S,10S)-1,4,12-trihydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate

actinium;[(2S,4S,10S)-1,4,12-trihydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate (PubChem CID 157282529) has the molecular formula C33H46Ac2O9 and a molecular weight of 1040.72 g/mol. Its IUPAC name is actinium;[(2S,4S,10S)-1,4,12-trihydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate.

Molecular Properties

• Compound Name: actinium;[(2S,4S,10S)-1,4,12-trihydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate
• PubChem CID: 157282529
• Molecular Formula: C33H46Ac2O9
• Molecular Weight: 1040.72 g/mol
• Exact Mass: 1040.37
• IUPAC Name: actinium;[(2S,4S,10S)-1,4,12-trihydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate
• SMILES: COC1CC2OC[C@@]2(O)C2(C)[C@H](C)C3(O)CC(OC(=O)C(O)[C@@H](C)c4ccccc4)C(C)=C(C(O)C(=O)[C@]12C)C3(C)C.[Ac].[Ac]
• InChI: InChI=1S/C33H46O9.2Ac/c1-17(20-12-10-9-11-13-20)25(34)28(37)42-21-15-32(38)19(3)31(7)30(6,22(40-8)14-23-33(31,39)16-41-23)27(36)26(35)24(18(21)2)29(32,4)5;;/h9-13,17,19,21-23,25-26,34-35,38-39H,14-16H2,1-8H3;;/t17-,19-,21?,22?,23?,25?,26?,30-,31?,32?,33-;;/m0../s1
• InChIKey: ZPECNSOBOADLQF-PLOVKLBNSA-N
• XLogP: 2.68
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1040.72
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of actinium;[(2S,4S,10S)-1,4,12-trihydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate?

The IUPAC name of actinium;[(2S,4S,10S)-1,4,12-trihydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate (CID 157282529) is actinium;[(2S,4S,10S)-1,4,12-trihydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate.

What is the SMILES notation for actinium;[(2S,4S,10S)-1,4,12-trihydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate?

The canonical SMILES for actinium;[(2S,4S,10S)-1,4,12-trihydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate is COC1CC2OC[C@@]2(O)C2(C)[C@H](C)C3(O)CC(OC(=O)C(O)[C@@H](C)c4ccccc4)C(C)=C(C(O)C(=O)[C@]12C)C3(C)C.[Ac].[Ac].

What is the InChIKey of actinium;[(2S,4S,10S)-1,4,12-trihydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate?

The InChIKey is ZPECNSOBOADLQF-PLOVKLBNSA-N. The full InChI is InChI=1S/C33H46O9.2Ac/c1-17(20-12-10-9-11-13-20)25(34)28(37)42-21-15-32(38)19(3)31(7)30(6,22(40-8)14-23-33(31,39)16-41-23)27(36)26(35)24(18(21)2)29(32,4)5;;/h9-13,17,19,21-23,25-26,34-35,38-39H,14-16H2,1-8H3;;/t17-,19-,21?,22?,23?,25?,26?,30-,31?,32?,33-;;/m0../s1.

What are the key properties of actinium;[(2S,4S,10S)-1,4,12-trihydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate?

actinium;[(2S,4S,10S)-1,4,12-trihydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate has a molecular weight of 1040.72 g/mol, XLogP of 2.68, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;[(2S,4S,10S)-1,4,12-trihydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate is sourced from PubChem (CID 157282529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).