[(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-[2-fluoro-5-(hydroxymethyl)phenyl]sulfanylacetate

C29H39FO5S — CID 59516030

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-[2-fluoro-5-(hydroxymethyl)phenyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2cc(CO)ccc2F)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C29H39FO5S/c1-6-27(4)14-23(35-24(33)16-36-22-13-19(15-31)7-8-20(22)30)28(5)17(2)9-11-29(18(3)26(27)34)12-10-21(32)25(28)29/h6-8,13,17-18,23,25-26,31,34H,1,9-12,14-16H2,2-5H3/t17?,18-,23+,25?,26-,27+,28-,29?/m0/s1
InChIKeyCLJHTRRZAAJDMP-CZJJWAGASA-N
MW518.69 g/mol
LogP5.32
Rot. Bonds6

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-[2-fluoro-5-(hydroxymethyl)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-[2-fluoro-5-(hydroxymethyl)phenyl]sulfanylacetate (PubChem CID 59516030) has the molecular formula C29H39FO5S and a molecular weight of 518.69 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-[2-fluoro-5-(hydroxymethyl)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-[2-fluoro-5-(hydroxymethyl)phenyl]sulfanylacetate
PubChem CID59516030
Molecular FormulaC29H39FO5S
Molecular Weight518.69 g/mol
Exact Mass518.25
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-[2-fluoro-5-(hydroxymethyl)phenyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2cc(CO)ccc2F)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C29H39FO5S/c1-6-27(4)14-23(35-24(33)16-36-22-13-19(15-31)7-8-20(22)30)28(5)17(2)9-11-29(18(3)26(27)34)12-10-21(32)25(28)29/h6-8,13,17-18,23,25-26,31,34H,1,9-12,14-16H2,2-5H3/t17?,18-,23+,25?,26-,27+,28-,29?/m0/s1
InChIKeyCLJHTRRZAAJDMP-CZJJWAGASA-N
XLogP5.32
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[2-fluoro-5-(hydroxymethyl)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-[2-fluoro-5-(hydroxymethyl)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-[2-fluoro-5-(hydroxymethyl)phenyl]sulfanylacetate (CID 59516030) 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-[2-fluoro-5-(hydroxymethyl)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-[2-fluoro-5-(hydroxymethyl)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-[2-fluoro-5-(hydroxymethyl)phenyl]sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSc2cc(CO)ccc2F)[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-[2-fluoro-5-(hydroxymethyl)phenyl]sulfanylacetate?
The InChIKey is CLJHTRRZAAJDMP-CZJJWAGASA-N. The full InChI is InChI=1S/C29H39FO5S/c1-6-27(4)14-23(35-24(33)16-36-22-13-19(15-31)7-8-20(22)30)28(5)17(2)9-11-29(18(3)26(27)34)12-10-21(32)25(28)29/h6-8,13,17-18,23,25-26,31,34H,1,9-12,14-16H2,2-5H3/t17?,18-,23+,25?,26-,27+,28-,29?/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-[2-fluoro-5-(hydroxymethyl)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-[2-fluoro-5-(hydroxymethyl)phenyl]sulfanylacetate has a molecular weight of 518.69 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 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-[2-fluoro-5-(hydroxymethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 59516030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).