actinium;methanethiol;(2S,4S,10S)-1,4,12,15-tetrahydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

C24H40Ac2O7S — CID 161037929

IUPACactinium;methanethiol;(2S,4S,10S)-1,4,12,15-tetrahydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
SMILESCOC1CC2OC[C@@]2(O)C2(C)[C@H](C)C3(O)CC(O)C(C)=C(C(O)C(=O)[C@]12C)C3(C)C.CS.[Ac].[Ac]
InChIInChI=1S/C23H36O7.CH4S.2Ac/c1-11-13(24)9-22(27)12(2)21(6)20(5,18(26)17(25)16(11)19(22,3)4)14(29-7)8-15-23(21,28)10-30-15;1-2;;/h12-15,17,24-25,27-28H,8-10H2,1-7H3;2H,1H3;;/t12-,13?,14?,15?,17?,20-,21?,22?,23-;;;/m0.../s1
InChIKeySQJMTUKZNVGBEM-KAVNHCPBSA-N
MW926.64 g/mol
LogP1.51
Rot. Bonds1

About actinium;methanethiol;(2S,4S,10S)-1,4,12,15-tetrahydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

actinium;methanethiol;(2S,4S,10S)-1,4,12,15-tetrahydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (PubChem CID 161037929) has the molecular formula C24H40Ac2O7S and a molecular weight of 926.64 g/mol. Its IUPAC name is actinium;methanethiol;(2S,4S,10S)-1,4,12,15-tetrahydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.

Molecular Properties

Compound Nameactinium;methanethiol;(2S,4S,10S)-1,4,12,15-tetrahydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
PubChem CID161037929
Molecular FormulaC24H40Ac2O7S
Molecular Weight926.64 g/mol
Exact Mass926.30
IUPAC Nameactinium;methanethiol;(2S,4S,10S)-1,4,12,15-tetrahydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
SMILESCOC1CC2OC[C@@]2(O)C2(C)[C@H](C)C3(O)CC(O)C(C)=C(C(O)C(=O)[C@]12C)C3(C)C.CS.[Ac].[Ac]
InChIInChI=1S/C23H36O7.CH4S.2Ac/c1-11-13(24)9-22(27)12(2)21(6)20(5,18(26)17(25)16(11)19(22,3)4)14(29-7)8-15-23(21,28)10-30-15;1-2;;/h12-15,17,24-25,27-28H,8-10H2,1-7H3;2H,1H3;;/t12-,13?,14?,15?,17?,20-,21?,22?,23-;;;/m0.../s1
InChIKeySQJMTUKZNVGBEM-KAVNHCPBSA-N
XLogP1.51
TPSA116.45 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500926.64
LogP ≤ 51.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze actinium;methanethiol;(2S,4S,10S)-1,4,12,15-tetrahydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one with MolForge

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Related Compounds

[(2S,4S,10S)-1,4,12-trihydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3R)-3-(furan-2-yl)-2-hydroxybutanoate
CID 159951666
actinium;[(2S,4S,10S)-1,4,12-trihydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate
CID 157282529
actinium;(4S,10S)-1,4,15-trihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 159271603
(1R,2S,4R,7R,9S,10S,12R,15S)-1,15-dihydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;(1R,2S,4R,7R,9S,10S,12R,15S)-1,9,15-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 159866328
(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 147871592
CID 59946370
CID 59946370
[(4S,10S)-1,15-dihydroxy-2,9,12-trimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
CID 158019174
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
actinium;(4S,10S)-1,4,9,12,15-pentahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 159435785
actinium;(10S)-9-[dimethyl(phenyl)silyl]oxy-1,4,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 59941468
actinium;(2S,9S,10R,12R)-1,4,15-trihydroxy-2,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 59077046
(1R,4S,7R,9S,10R,12R,15S)-1,4,12-trihydroxy-15-methoxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 59040416

Frequently Asked Questions

What is the IUPAC name of actinium;methanethiol;(2S,4S,10S)-1,4,12,15-tetrahydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The IUPAC name of actinium;methanethiol;(2S,4S,10S)-1,4,12,15-tetrahydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (CID 161037929) is actinium;methanethiol;(2S,4S,10S)-1,4,12,15-tetrahydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.
What is the SMILES notation for actinium;methanethiol;(2S,4S,10S)-1,4,12,15-tetrahydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The canonical SMILES for actinium;methanethiol;(2S,4S,10S)-1,4,12,15-tetrahydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is COC1CC2OC[C@@]2(O)C2(C)[C@H](C)C3(O)CC(O)C(C)=C(C(O)C(=O)[C@]12C)C3(C)C.CS.[Ac].[Ac].
What is the InChIKey of actinium;methanethiol;(2S,4S,10S)-1,4,12,15-tetrahydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The InChIKey is SQJMTUKZNVGBEM-KAVNHCPBSA-N. The full InChI is InChI=1S/C23H36O7.CH4S.2Ac/c1-11-13(24)9-22(27)12(2)21(6)20(5,18(26)17(25)16(11)19(22,3)4)14(29-7)8-15-23(21,28)10-30-15;1-2;;/h12-15,17,24-25,27-28H,8-10H2,1-7H3;2H,1H3;;/t12-,13?,14?,15?,17?,20-,21?,22?,23-;;;/m0.../s1.
What are the key properties of actinium;methanethiol;(2S,4S,10S)-1,4,12,15-tetrahydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
actinium;methanethiol;(2S,4S,10S)-1,4,12,15-tetrahydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one has a molecular weight of 926.64 g/mol, XLogP of 1.51, 1 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;methanethiol;(2S,4S,10S)-1,4,12,15-tetrahydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is sourced from PubChem (CID 161037929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).