[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-acetylsulfanylacetate

C24H36O5S — CID 59412272

IUPAC[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-acetylsulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC(C)=O)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C24H36O5S/c1-7-22(5)12-18(29-19(27)13-30-16(4)25)23(6)14(2)8-10-24(15(3)21(22)28)11-9-17(26)20(23)24/h7,14-15,18,20-21,28H,1,8-13H2,2-6H3/t14?,15-,18+,20-,21-,22+,23-,24-/m0/s1
InChIKeyVPGRVENSSGKXKY-BRHQKXQOSA-N
MW436.61 g/mol
LogP4.17
Rot. Bonds4

About [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-acetylsulfanylacetate

[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-acetylsulfanylacetate (PubChem CID 59412272) has the molecular formula C24H36O5S and a molecular weight of 436.61 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-acetylsulfanylacetate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-acetylsulfanylacetate
PubChem CID59412272
Molecular FormulaC24H36O5S
Molecular Weight436.61 g/mol
Exact Mass436.23
IUPAC Name[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-acetylsulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC(C)=O)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C24H36O5S/c1-7-22(5)12-18(29-19(27)13-30-16(4)25)23(6)14(2)8-10-24(15(3)21(22)28)11-9-17(26)20(23)24/h7,14-15,18,20-21,28H,1,8-13H2,2-6H3/t14?,15-,18+,20-,21-,22+,23-,24-/m0/s1
InChIKeyVPGRVENSSGKXKY-BRHQKXQOSA-N
XLogP4.17
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.61
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-acetylsulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-acetylsulfanylacetate?
The IUPAC name of [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-acetylsulfanylacetate (CID 59412272) is [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-acetylsulfanylacetate.
What is the SMILES notation for [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-acetylsulfanylacetate?
The canonical SMILES for [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-acetylsulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)=O)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-acetylsulfanylacetate?
The InChIKey is VPGRVENSSGKXKY-BRHQKXQOSA-N. The full InChI is InChI=1S/C24H36O5S/c1-7-22(5)12-18(29-19(27)13-30-16(4)25)23(6)14(2)8-10-24(15(3)21(22)28)11-9-17(26)20(23)24/h7,14-15,18,20-21,28H,1,8-13H2,2-6H3/t14?,15-,18+,20-,21-,22+,23-,24-/m0/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-acetylsulfanylacetate?
[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-acetylsulfanylacetate has a molecular weight of 436.61 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-acetylsulfanylacetate is sourced from PubChem (CID 59412272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).