actinium;[(4S,10S,12R)-1,4-dihydroxy-15-(2-hydroxy-3-methylbutanoyl)oxy-9,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C35H48AcO9 — CID 162003054

About actinium;[(4S,10S,12R)-1,4-dihydroxy-15-(2-hydroxy-3-methylbutanoyl)oxy-9,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

actinium;[(4S,10S,12R)-1,4-dihydroxy-15-(2-hydroxy-3-methylbutanoyl)oxy-9,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 162003054) has the molecular formula C35H48AcO9 and a molecular weight of 839.76 g/mol. Its IUPAC name is actinium;[(4S,10S,12R)-1,4-dihydroxy-15-(2-hydroxy-3-methylbutanoyl)oxy-9,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: actinium;[(4S,10S,12R)-1,4-dihydroxy-15-(2-hydroxy-3-methylbutanoyl)oxy-9,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 162003054
• Molecular Formula: C35H48AcO9
• Molecular Weight: 839.76 g/mol
• Exact Mass: 839.36
• IUPAC Name: actinium;[(4S,10S,12R)-1,4-dihydroxy-15-(2-hydroxy-3-methylbutanoyl)oxy-9,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC1=C2[C@@H](C)C(=O)[C@@]3(C)C(C(OC(=O)c4ccccc4)C(O)(CC1OC(=O)C(O)C(C)C)C2(C)C)[C@]1(O)COC1CC3(C)C.[Ac]
• InChI: InChI=1S/C35H48O9.Ac/c1-18(2)25(36)30(39)43-22-15-35(41)28(44-29(38)21-13-11-10-12-14-21)26-33(9,31(5,6)16-23-34(26,40)17-42-23)27(37)20(4)24(19(22)3)32(35,7)8;/h10-14,18,20,22-23,25-26,28,36,40-41H,15-17H2,1-9H3;/t20-,22?,23?,25?,26?,28?,33-,34+,35?;/m1./s1
• InChIKey: RFMCGFBACICTJA-LWVZBVACSA-N
• XLogP: 4.02
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	839.76
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
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;[(4S,10S,12R)-1,4-dihydroxy-15-(2-hydroxy-3-methylbutanoyl)oxy-9,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of actinium;[(4S,10S,12R)-1,4-dihydroxy-15-(2-hydroxy-3-methylbutanoyl)oxy-9,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 162003054) is actinium;[(4S,10S,12R)-1,4-dihydroxy-15-(2-hydroxy-3-methylbutanoyl)oxy-9,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for actinium;[(4S,10S,12R)-1,4-dihydroxy-15-(2-hydroxy-3-methylbutanoyl)oxy-9,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for actinium;[(4S,10S,12R)-1,4-dihydroxy-15-(2-hydroxy-3-methylbutanoyl)oxy-9,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC1=C2[C@@H](C)C(=O)[C@@]3(C)C(C(OC(=O)c4ccccc4)C(O)(CC1OC(=O)C(O)C(C)C)C2(C)C)[C@]1(O)COC1CC3(C)C.[Ac].

What is the InChIKey of actinium;[(4S,10S,12R)-1,4-dihydroxy-15-(2-hydroxy-3-methylbutanoyl)oxy-9,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is RFMCGFBACICTJA-LWVZBVACSA-N. The full InChI is InChI=1S/C35H48O9.Ac/c1-18(2)25(36)30(39)43-22-15-35(41)28(44-29(38)21-13-11-10-12-14-21)26-33(9,31(5,6)16-23-34(26,40)17-42-23)27(37)20(4)24(19(22)3)32(35,7)8;/h10-14,18,20,22-23,25-26,28,36,40-41H,15-17H2,1-9H3;/t20-,22?,23?,25?,26?,28?,33-,34+,35?;/m1./s1.

What are the key properties of actinium;[(4S,10S,12R)-1,4-dihydroxy-15-(2-hydroxy-3-methylbutanoyl)oxy-9,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

actinium;[(4S,10S,12R)-1,4-dihydroxy-15-(2-hydroxy-3-methylbutanoyl)oxy-9,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 839.76 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;[(4S,10S,12R)-1,4-dihydroxy-15-(2-hydroxy-3-methylbutanoyl)oxy-9,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 162003054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).