[(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-(tritylsulfanylmethyl)phenyl]sulfanylacetate

C48H54O4S2 — CID 59516034

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-(tritylsulfanylmethyl)phenyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CSC(c3ccccc3)(c3ccccc3)c3ccccc3)c2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C48H54O4S2/c1-6-45(4)30-41(46(5)33(2)25-27-47(34(3)44(45)51)28-26-40(49)43(46)47)52-42(50)32-53-39-24-16-17-35(29-39)31-54-48(36-18-10-7-11-19-36,37-20-12-8-13-21-37)38-22-14-9-15-23-38/h6-24,29,33-34,41,43-44,51H,1,25-28,30-32H2,2-5H3/t33?,34-,41+,43?,44-,45+,46-,47?/m0/s1
InChIKeyKATLWNOSRJRTNG-ZTTOWEIZSA-N
MW759.09 g/mol
LogP10.91
Rot. Bonds11

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-(tritylsulfanylmethyl)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-(tritylsulfanylmethyl)phenyl]sulfanylacetate (PubChem CID 59516034) has the molecular formula C48H54O4S2 and a molecular weight of 759.09 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-(tritylsulfanylmethyl)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-(tritylsulfanylmethyl)phenyl]sulfanylacetate
PubChem CID59516034
Molecular FormulaC48H54O4S2
Molecular Weight759.09 g/mol
Exact Mass758.35
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-(tritylsulfanylmethyl)phenyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CSC(c3ccccc3)(c3ccccc3)c3ccccc3)c2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C48H54O4S2/c1-6-45(4)30-41(46(5)33(2)25-27-47(34(3)44(45)51)28-26-40(49)43(46)47)52-42(50)32-53-39-24-16-17-35(29-39)31-54-48(36-18-10-7-11-19-36,37-20-12-8-13-21-37)38-22-14-9-15-23-38/h6-24,29,33-34,41,43-44,51H,1,25-28,30-32H2,2-5H3/t33?,34-,41+,43?,44-,45+,46-,47?/m0/s1
InChIKeyKATLWNOSRJRTNG-ZTTOWEIZSA-N
XLogP10.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.09
LogP ≤ 510.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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-(tritylsulfanylmethyl)phenyl]sulfanylacetate with MolForge

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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-(tritylsulfanylmethyl)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-(tritylsulfanylmethyl)phenyl]sulfanylacetate (CID 59516034) 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-(tritylsulfanylmethyl)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-(tritylsulfanylmethyl)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-(tritylsulfanylmethyl)phenyl]sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CSC(c3ccccc3)(c3ccccc3)c3ccccc3)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-(tritylsulfanylmethyl)phenyl]sulfanylacetate?
The InChIKey is KATLWNOSRJRTNG-ZTTOWEIZSA-N. The full InChI is InChI=1S/C48H54O4S2/c1-6-45(4)30-41(46(5)33(2)25-27-47(34(3)44(45)51)28-26-40(49)43(46)47)52-42(50)32-53-39-24-16-17-35(29-39)31-54-48(36-18-10-7-11-19-36,37-20-12-8-13-21-37)38-22-14-9-15-23-38/h6-24,29,33-34,41,43-44,51H,1,25-28,30-32H2,2-5H3/t33?,34-,41+,43?,44-,45+,46-,47?/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-(tritylsulfanylmethyl)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-(tritylsulfanylmethyl)phenyl]sulfanylacetate has a molecular weight of 759.09 g/mol, XLogP of 10.91, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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-(tritylsulfanylmethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 59516034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).