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

C24H36AcO8 — CID 22952257

IUPACactinium;methyl (1,12,15-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate
SMILESCOC(=O)OC12COC1CC(C)C1(C)C(=O)C(O)C3=C(C)C(O)CC(O)(C(C)C21)C3(C)C.[Ac]
InChIInChI=1S/C24H36O8.Ac/c1-11-8-15-23(10-31-15,32-20(28)30-7)18-13(3)24(29)9-14(25)12(2)16(21(24,4)5)17(26)19(27)22(11,18)6;/h11,13-15,17-18,25-26,29H,8-10H2,1-7H3;
InChIKeyJBTFEPIAQLGXHZ-UHFFFAOYSA-N
MW679.54 g/mol
LogP1.99
Rot. Bonds1

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

actinium;methyl (1,12,15-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate (PubChem CID 22952257) has the molecular formula C24H36AcO8 and a molecular weight of 679.54 g/mol. Its IUPAC name is actinium;methyl (1,12,15-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate.

Molecular Properties

Compound Nameactinium;methyl (1,12,15-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate
PubChem CID22952257
Molecular FormulaC24H36AcO8
Molecular Weight679.54 g/mol
Exact Mass679.27
IUPAC Nameactinium;methyl (1,12,15-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate
SMILESCOC(=O)OC12COC1CC(C)C1(C)C(=O)C(O)C3=C(C)C(O)CC(O)(C(C)C21)C3(C)C.[Ac]
InChIInChI=1S/C24H36O8.Ac/c1-11-8-15-23(10-31-15,32-20(28)30-7)18-13(3)24(29)9-14(25)12(2)16(21(24,4)5)17(26)19(27)22(11,18)6;/h11,13-15,17-18,25-26,29H,8-10H2,1-7H3;
InChIKeyJBTFEPIAQLGXHZ-UHFFFAOYSA-N
XLogP1.99
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.54
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze actinium;methyl (1,12,15-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of actinium;methyl (1,12,15-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate?
The IUPAC name of actinium;methyl (1,12,15-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate (CID 22952257) is actinium;methyl (1,12,15-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate.
What is the SMILES notation for actinium;methyl (1,12,15-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate?
The canonical SMILES for actinium;methyl (1,12,15-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate is COC(=O)OC12COC1CC(C)C1(C)C(=O)C(O)C3=C(C)C(O)CC(O)(C(C)C21)C3(C)C.[Ac].
What is the InChIKey of actinium;methyl (1,12,15-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate?
The InChIKey is JBTFEPIAQLGXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O8.Ac/c1-11-8-15-23(10-31-15,32-20(28)30-7)18-13(3)24(29)9-14(25)12(2)16(21(24,4)5)17(26)19(27)22(11,18)6;/h11,13-15,17-18,25-26,29H,8-10H2,1-7H3;.
What are the key properties of actinium;methyl (1,12,15-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate?
actinium;methyl (1,12,15-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate has a molecular weight of 679.54 g/mol, XLogP of 1.99, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;methyl (1,12,15-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate is sourced from PubChem (CID 22952257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).