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

C24H36Ac2O8S — CID 59040402

IUPACactinium;[(1S,2S,4S,7R,9S,10R,11S,15S)-1,4,11-trihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
SMILES[3H]CSO[C@H]1C[C@@]2(O)C(OC(C)=O)C3[C@](C)([C@H](O)C(=O)C(=C1C)C2(C)C)[C@@H](C)C[C@H]1OC[C@@]31O.[Ac].[Ac]
InChIInChI=1S/C24H36O8S.2Ac/c1-11-8-15-23(28,10-30-15)18-20(31-13(3)25)24(29)9-14(32-33-7)12(2)16(21(24,4)5)17(26)19(27)22(11,18)6;;/h11,14-15,18-20,27-29H,8-10H2,1-7H3;;/t11-,14-,15+,18?,19+,20?,22+,23-,24+;;/m0../s1/i7T;;
InChIKeyUCVDNVCDSQWMMX-PIHUHSCSSA-N
MW940.62 g/mol
LogP1.79
Rot. Bonds4

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

actinium;[(1S,2S,4S,7R,9S,10R,11S,15S)-1,4,11-trihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate (PubChem CID 59040402) has the molecular formula C24H36Ac2O8S and a molecular weight of 940.62 g/mol. Its IUPAC name is actinium;[(1S,2S,4S,7R,9S,10R,11S,15S)-1,4,11-trihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate.

Molecular Properties

Compound Nameactinium;[(1S,2S,4S,7R,9S,10R,11S,15S)-1,4,11-trihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
PubChem CID59040402
Molecular FormulaC24H36Ac2O8S
Molecular Weight940.62 g/mol
Exact Mass940.28
IUPAC Nameactinium;[(1S,2S,4S,7R,9S,10R,11S,15S)-1,4,11-trihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
SMILES[3H]CSO[C@H]1C[C@@]2(O)C(OC(C)=O)C3[C@](C)([C@H](O)C(=O)C(=C1C)C2(C)C)[C@@H](C)C[C@H]1OC[C@@]31O.[Ac].[Ac]
InChIInChI=1S/C24H36O8S.2Ac/c1-11-8-15-23(28,10-30-15)18-20(31-13(3)25)24(29)9-14(32-33-7)12(2)16(21(24,4)5)17(26)19(27)22(11,18)6;;/h11,14-15,18-20,27-29H,8-10H2,1-7H3;;/t11-,14-,15+,18?,19+,20?,22+,23-,24+;;/m0../s1/i7T;;
InChIKeyUCVDNVCDSQWMMX-PIHUHSCSSA-N
XLogP1.79
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500940.62
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

[(1S,4S,7R,9S,10R,11S,15S)-11-ethoxy-1,4-dihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
CID 59040390
actinium;[(1S,2S,4S,7R,9S,10R,11S,12R,15S)-1,4,11,12-tetrahydroxy-9,10,14,17,17-pentamethyl-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
CID 59040343
actinium;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-1,4,12,15-tetrahydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
CID 59040364
[(1S,4S,7R,9S,10S,11S,12R,15S)-1,4,9,11,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
CID 59040348
(4,11-diacetyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl) benzoate
CID 22959658
[(1S,4S,7R,9S,10R,11S,15S)-4,11-diacetyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 91210854
[(1S,4S,7R,10R,12R,15S)-9-chloro-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
CID 59040346
[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-3-acetamido-2-methylbutanoate;actinium
CID 59083833
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-3-cyclopropyl-2-hydroxypropanoate
CID 59040359
[(1S,2S,3R,4S,7R,9S,10S,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-thiophen-2-ylbutanoate
CID 158752006
[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(ethoxycarbonylamino)-2-hydroxybutanoate
CID 59058503
[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-(furan-2-yl)-2-hydroxybutanoate
CID 147777560

Frequently Asked Questions

What is the IUPAC name of actinium;[(1S,2S,4S,7R,9S,10R,11S,15S)-1,4,11-trihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate?
The IUPAC name of actinium;[(1S,2S,4S,7R,9S,10R,11S,15S)-1,4,11-trihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate (CID 59040402) is actinium;[(1S,2S,4S,7R,9S,10R,11S,15S)-1,4,11-trihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate.
What is the SMILES notation for actinium;[(1S,2S,4S,7R,9S,10R,11S,15S)-1,4,11-trihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate?
The canonical SMILES for actinium;[(1S,2S,4S,7R,9S,10R,11S,15S)-1,4,11-trihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate is [3H]CSO[C@H]1C[C@@]2(O)C(OC(C)=O)C3[C@](C)([C@H](O)C(=O)C(=C1C)C2(C)C)[C@@H](C)C[C@H]1OC[C@@]31O.[Ac].[Ac].
What is the InChIKey of actinium;[(1S,2S,4S,7R,9S,10R,11S,15S)-1,4,11-trihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate?
The InChIKey is UCVDNVCDSQWMMX-PIHUHSCSSA-N. The full InChI is InChI=1S/C24H36O8S.2Ac/c1-11-8-15-23(28,10-30-15)18-20(31-13(3)25)24(29)9-14(32-33-7)12(2)16(21(24,4)5)17(26)19(27)22(11,18)6;;/h11,14-15,18-20,27-29H,8-10H2,1-7H3;;/t11-,14-,15+,18?,19+,20?,22+,23-,24+;;/m0../s1/i7T;;.
What are the key properties of actinium;[(1S,2S,4S,7R,9S,10R,11S,15S)-1,4,11-trihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate?
actinium;[(1S,2S,4S,7R,9S,10R,11S,15S)-1,4,11-trihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate has a molecular weight of 940.62 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;[(1S,2S,4S,7R,9S,10R,11S,15S)-1,4,11-trihydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate is sourced from PubChem (CID 59040402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).