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

C31H42O5S2 — CID 59516022

IUPAC[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(acetylsulfanylmethyl)phenyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CSC(C)=O)c2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C31H42O5S2/c1-7-29(5)16-25(36-26(34)18-38-23-10-8-9-22(15-23)17-37-21(4)32)30(6)19(2)11-13-31(20(3)28(29)35)14-12-24(33)27(30)31/h7-10,15,19-20,25,27-28,35H,1,11-14,16-18H2,2-6H3/t19?,20-,25+,27?,28-,29+,30-,31?/m0/s1
InChIKeyCWPVKIAAUFUJGX-UQDWVGMNSA-N
MW558.81 g/mol
LogP6.46
Rot. Bonds7

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

[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(acetylsulfanylmethyl)phenyl]sulfanylacetate (PubChem CID 59516022) has the molecular formula C31H42O5S2 and a molecular weight of 558.81 g/mol. Its IUPAC name is [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(acetylsulfanylmethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Name[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(acetylsulfanylmethyl)phenyl]sulfanylacetate
PubChem CID59516022
Molecular FormulaC31H42O5S2
Molecular Weight558.81 g/mol
Exact Mass558.25
IUPAC Name[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(acetylsulfanylmethyl)phenyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CSC(C)=O)c2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C31H42O5S2/c1-7-29(5)16-25(36-26(34)18-38-23-10-8-9-22(15-23)17-37-21(4)32)30(6)19(2)11-13-31(20(3)28(29)35)14-12-24(33)27(30)31/h7-10,15,19-20,25,27-28,35H,1,11-14,16-18H2,2-6H3/t19?,20-,25+,27?,28-,29+,30-,31?/m0/s1
InChIKeyCWPVKIAAUFUJGX-UQDWVGMNSA-N
XLogP6.46
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.81
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(acetylsulfanylmethyl)phenyl]sulfanylacetate?
The IUPAC name of [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(acetylsulfanylmethyl)phenyl]sulfanylacetate (CID 59516022) is [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(acetylsulfanylmethyl)phenyl]sulfanylacetate.
What is the SMILES notation for [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(acetylsulfanylmethyl)phenyl]sulfanylacetate?
The canonical SMILES for [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(acetylsulfanylmethyl)phenyl]sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CSC(C)=O)c2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(acetylsulfanylmethyl)phenyl]sulfanylacetate?
The InChIKey is CWPVKIAAUFUJGX-UQDWVGMNSA-N. The full InChI is InChI=1S/C31H42O5S2/c1-7-29(5)16-25(36-26(34)18-38-23-10-8-9-22(15-23)17-37-21(4)32)30(6)19(2)11-13-31(20(3)28(29)35)14-12-24(33)27(30)31/h7-10,15,19-20,25,27-28,35H,1,11-14,16-18H2,2-6H3/t19?,20-,25+,27?,28-,29+,30-,31?/m0/s1.
What are the key properties of [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(acetylsulfanylmethyl)phenyl]sulfanylacetate?
[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(acetylsulfanylmethyl)phenyl]sulfanylacetate has a molecular weight of 558.81 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(acetylsulfanylmethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 59516022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).