actinium;(1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl) 2-hydroxy-3-methylbutanoate

C26H40Ac2O9 — CID 18720275

IUPACactinium;(1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl) 2-hydroxy-3-methylbutanoate
SMILESCC1=C2C(O)C(=O)C3(C)C(O)CC4OCC4(O)C3C(C)C(O)(CC1OC(=O)C(O)C(C)C)C2(C)C.[Ac].[Ac]
InChIInChI=1S/C26H40O9.2Ac/c1-11(2)18(28)22(31)35-14-9-26(33)13(4)20-24(7,15(27)8-16-25(20,32)10-34-16)21(30)19(29)17(12(14)3)23(26,5)6;;/h11,13-16,18-20,27-29,32-33H,8-10H2,1-7H3;;
InChIKeyKMHGONPOEPODRP-UHFFFAOYSA-N
MW950.60 g/mol
LogP0.49
Rot. Bonds3

About actinium;(1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl) 2-hydroxy-3-methylbutanoate

actinium;(1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl) 2-hydroxy-3-methylbutanoate (PubChem CID 18720275) has the molecular formula C26H40Ac2O9 and a molecular weight of 950.60 g/mol. Its IUPAC name is actinium;(1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl) 2-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Nameactinium;(1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl) 2-hydroxy-3-methylbutanoate
PubChem CID18720275
Molecular FormulaC26H40Ac2O9
Molecular Weight950.60 g/mol
Exact Mass950.32
IUPAC Nameactinium;(1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl) 2-hydroxy-3-methylbutanoate
SMILESCC1=C2C(O)C(=O)C3(C)C(O)CC4OCC4(O)C3C(C)C(O)(CC1OC(=O)C(O)C(C)C)C2(C)C.[Ac].[Ac]
InChIInChI=1S/C26H40O9.2Ac/c1-11(2)18(28)22(31)35-14-9-26(33)13(4)20-24(7,15(27)8-16-25(20,32)10-34-16)21(30)19(29)17(12(14)3)23(26,5)6;;/h11,13-16,18-20,27-29,32-33H,8-10H2,1-7H3;;
InChIKeyKMHGONPOEPODRP-UHFFFAOYSA-N
XLogP0.49
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500950.60
LogP ≤ 50.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze actinium;(1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl) 2-hydroxy-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of actinium;(1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl) 2-hydroxy-3-methylbutanoate?
The IUPAC name of actinium;(1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl) 2-hydroxy-3-methylbutanoate (CID 18720275) is actinium;(1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl) 2-hydroxy-3-methylbutanoate.
What is the SMILES notation for actinium;(1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl) 2-hydroxy-3-methylbutanoate?
The canonical SMILES for actinium;(1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl) 2-hydroxy-3-methylbutanoate is CC1=C2C(O)C(=O)C3(C)C(O)CC4OCC4(O)C3C(C)C(O)(CC1OC(=O)C(O)C(C)C)C2(C)C.[Ac].[Ac].
What is the InChIKey of actinium;(1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl) 2-hydroxy-3-methylbutanoate?
The InChIKey is KMHGONPOEPODRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O9.2Ac/c1-11(2)18(28)22(31)35-14-9-26(33)13(4)20-24(7,15(27)8-16-25(20,32)10-34-16)21(30)19(29)17(12(14)3)23(26,5)6;;/h11,13-16,18-20,27-29,32-33H,8-10H2,1-7H3;;.
What are the key properties of actinium;(1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl) 2-hydroxy-3-methylbutanoate?
actinium;(1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl) 2-hydroxy-3-methylbutanoate has a molecular weight of 950.60 g/mol, XLogP of 0.49, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;(1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl) 2-hydroxy-3-methylbutanoate is sourced from PubChem (CID 18720275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).