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

C23H33AcF3O9S — CID 59942706

IUPACactinium;trifluoromethyl [(2S,10S)-1,4,15-trihydroxy-12-methoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] sulfite
SMILESCOC1C(=O)[C@]2(C)C(OS(=O)OC(F)(F)F)CC3OCC3(O)C2[C@H](C)C2(O)CC(O)C(C)=C1C2(C)C.[Ac]
InChIInChI=1S/C23H33F3O9S.Ac/c1-10-12(27)8-22(30)11(2)17-20(5,18(28)16(32-6)15(10)19(22,3)4)13(7-14-21(17,29)9-33-14)34-36(31)35-23(24,25)26;/h11-14,16-17,27,29-30H,7-9H2,1-6H3;/t11-,12?,13?,14?,16?,17?,20+,21?,22?,36?;/m0./s1
InChIKeyNKWGVIHEWORAIS-WCXURRHQSA-N
MW769.57 g/mol
LogP1.72
Rot. Bonds4

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

actinium;trifluoromethyl [(2S,10S)-1,4,15-trihydroxy-12-methoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] sulfite (PubChem CID 59942706) has the molecular formula C23H33AcF3O9S and a molecular weight of 769.57 g/mol. Its IUPAC name is actinium;trifluoromethyl [(2S,10S)-1,4,15-trihydroxy-12-methoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] sulfite.

Molecular Properties

Compound Nameactinium;trifluoromethyl [(2S,10S)-1,4,15-trihydroxy-12-methoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] sulfite
PubChem CID59942706
Molecular FormulaC23H33AcF3O9S
Molecular Weight769.57 g/mol
Exact Mass769.21
IUPAC Nameactinium;trifluoromethyl [(2S,10S)-1,4,15-trihydroxy-12-methoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] sulfite
SMILESCOC1C(=O)[C@]2(C)C(OS(=O)OC(F)(F)F)CC3OCC3(O)C2[C@H](C)C2(O)CC(O)C(C)=C1C2(C)C.[Ac]
InChIInChI=1S/C23H33F3O9S.Ac/c1-10-12(27)8-22(30)11(2)17-20(5,18(28)16(32-6)15(10)19(22,3)4)13(7-14-21(17,29)9-33-14)34-36(31)35-23(24,25)26;/h11-14,16-17,27,29-30H,7-9H2,1-6H3;/t11-,12?,13?,14?,16?,17?,20+,21?,22?,36?;/m0./s1
InChIKeyNKWGVIHEWORAIS-WCXURRHQSA-N
XLogP1.72
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500769.57
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of actinium;trifluoromethyl [(2S,10S)-1,4,15-trihydroxy-12-methoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] sulfite?
The IUPAC name of actinium;trifluoromethyl [(2S,10S)-1,4,15-trihydroxy-12-methoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] sulfite (CID 59942706) is actinium;trifluoromethyl [(2S,10S)-1,4,15-trihydroxy-12-methoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] sulfite.
What is the SMILES notation for actinium;trifluoromethyl [(2S,10S)-1,4,15-trihydroxy-12-methoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] sulfite?
The canonical SMILES for actinium;trifluoromethyl [(2S,10S)-1,4,15-trihydroxy-12-methoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] sulfite is COC1C(=O)[C@]2(C)C(OS(=O)OC(F)(F)F)CC3OCC3(O)C2[C@H](C)C2(O)CC(O)C(C)=C1C2(C)C.[Ac].
What is the InChIKey of actinium;trifluoromethyl [(2S,10S)-1,4,15-trihydroxy-12-methoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] sulfite?
The InChIKey is NKWGVIHEWORAIS-WCXURRHQSA-N. The full InChI is InChI=1S/C23H33F3O9S.Ac/c1-10-12(27)8-22(30)11(2)17-20(5,18(28)16(32-6)15(10)19(22,3)4)13(7-14-21(17,29)9-33-14)34-36(31)35-23(24,25)26;/h11-14,16-17,27,29-30H,7-9H2,1-6H3;/t11-,12?,13?,14?,16?,17?,20+,21?,22?,36?;/m0./s1.
What are the key properties of actinium;trifluoromethyl [(2S,10S)-1,4,15-trihydroxy-12-methoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] sulfite?
actinium;trifluoromethyl [(2S,10S)-1,4,15-trihydroxy-12-methoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] sulfite has a molecular weight of 769.57 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;trifluoromethyl [(2S,10S)-1,4,15-trihydroxy-12-methoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] sulfite is sourced from PubChem (CID 59942706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).