[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(tritylsulfanylmethyl)phenyl]sulfanylacetate

C49H54O4S2 — CID 89007649

IUPAC[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(tritylsulfanylmethyl)phenyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CSC(c3ccccc3)(c3ccccc3)c3ccccc3)c2)C2(C)C(C)CC34CC(CCC3=O)(C42)[C@@H](C)[C@@H]1O
InChIInChI=1S/C49H54O4S2/c1-6-45(4)29-41(46(5)33(2)28-48-32-47(44(46)48,26-25-40(48)50)34(3)43(45)52)53-42(51)31-54-39-24-16-17-35(27-39)30-55-49(36-18-10-7-11-19-36,37-20-12-8-13-21-37)38-22-14-9-15-23-38/h6-24,27,33-34,41,43-44,52H,1,25-26,28-32H2,2-5H3/t33?,34-,41+,43-,44?,45+,46?,47?,48?/m0/s1
InChIKeyBJCWGIWCUXUHBH-USIDDOHSSA-N
MW771.10 g/mol
LogP10.91
Rot. Bonds11

About [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(tritylsulfanylmethyl)phenyl]sulfanylacetate

[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(tritylsulfanylmethyl)phenyl]sulfanylacetate (PubChem CID 89007649) has the molecular formula C49H54O4S2 and a molecular weight of 771.10 g/mol. Its IUPAC name is [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(tritylsulfanylmethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Name[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(tritylsulfanylmethyl)phenyl]sulfanylacetate
PubChem CID89007649
Molecular FormulaC49H54O4S2
Molecular Weight771.10 g/mol
Exact Mass770.35
IUPAC Name[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(tritylsulfanylmethyl)phenyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CSC(c3ccccc3)(c3ccccc3)c3ccccc3)c2)C2(C)C(C)CC34CC(CCC3=O)(C42)[C@@H](C)[C@@H]1O
InChIInChI=1S/C49H54O4S2/c1-6-45(4)29-41(46(5)33(2)28-48-32-47(44(46)48,26-25-40(48)50)34(3)43(45)52)53-42(51)31-54-39-24-16-17-35(27-39)30-55-49(36-18-10-7-11-19-36,37-20-12-8-13-21-37)38-22-14-9-15-23-38/h6-24,27,33-34,41,43-44,52H,1,25-26,28-32H2,2-5H3/t33?,34-,41+,43-,44?,45+,46?,47?,48?/m0/s1
InChIKeyBJCWGIWCUXUHBH-USIDDOHSSA-N
XLogP10.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.10
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 [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(tritylsulfanylmethyl)phenyl]sulfanylacetate with MolForge

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Related Compounds

[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylacetate
CID 68383708
[(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-methylphenyl)sulfanylacetate
CID 59419948
[(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
[(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-(sulfanylmethyl)phenyl]sulfanylacetate
CID 59516032
[(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
[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(acetyloxymethyl)phenyl]sulfanylacetate
CID 68383782
[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-formylphenyl)sulfanylacetate
CID 89007663
[(8S,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-8-iodo-7,11,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-ethylphenyl)sulfanylacetate
CID 89209188
[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate
CID 89211115
CID 173703642
CID 173703642

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(tritylsulfanylmethyl)phenyl]sulfanylacetate?
The IUPAC name of [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(tritylsulfanylmethyl)phenyl]sulfanylacetate (CID 89007649) is [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(tritylsulfanylmethyl)phenyl]sulfanylacetate.
What is the SMILES notation for [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(tritylsulfanylmethyl)phenyl]sulfanylacetate?
The canonical SMILES for [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(tritylsulfanylmethyl)phenyl]sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CSC(c3ccccc3)(c3ccccc3)c3ccccc3)c2)C2(C)C(C)CC34CC(CCC3=O)(C42)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(tritylsulfanylmethyl)phenyl]sulfanylacetate?
The InChIKey is BJCWGIWCUXUHBH-USIDDOHSSA-N. The full InChI is InChI=1S/C49H54O4S2/c1-6-45(4)29-41(46(5)33(2)28-48-32-47(44(46)48,26-25-40(48)50)34(3)43(45)52)53-42(51)31-54-39-24-16-17-35(27-39)30-55-49(36-18-10-7-11-19-36,37-20-12-8-13-21-37)38-22-14-9-15-23-38/h6-24,27,33-34,41,43-44,52H,1,25-26,28-32H2,2-5H3/t33?,34-,41+,43-,44?,45+,46?,47?,48?/m0/s1.
What are the key properties of [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(tritylsulfanylmethyl)phenyl]sulfanylacetate?
[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(tritylsulfanylmethyl)phenyl]sulfanylacetate has a molecular weight of 771.10 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 [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(tritylsulfanylmethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 89007649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).