[(2S,14R,15S,17S)-14-(fluoromethylsulfanylcarbonyl)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] propanoate

C24H29FO5S — CID 10343648

IUPAC[(2S,14R,15S,17S)-14-(fluoromethylsulfanylcarbonyl)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] propanoate
SMILESCCC(=O)O[C@]1(C(=O)SCF)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C34O[C@H]4C[C@@]21C
InChIInChI=1S/C24H29FO5S/c1-4-19(27)30-23(20(28)31-13-25)10-8-16-17-6-5-14-11-15(26)7-9-21(14,2)24(17)18(29-24)12-22(16,23)3/h7,9,11,16-18H,4-6,8,10,12-13H2,1-3H3/t16?,17?,18-,21-,22-,23-,24?/m0/s1
InChIKeyMZSZJPPLDQQHMZ-NJZJGHOUSA-N
MW448.56 g/mol
LogP4.30
Rot. Bonds4

About [(2S,14R,15S,17S)-14-(fluoromethylsulfanylcarbonyl)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] propanoate

[(2S,14R,15S,17S)-14-(fluoromethylsulfanylcarbonyl)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] propanoate (PubChem CID 10343648) has the molecular formula C24H29FO5S and a molecular weight of 448.56 g/mol. Its IUPAC name is [(2S,14R,15S,17S)-14-(fluoromethylsulfanylcarbonyl)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] propanoate.

Molecular Properties

Compound Name[(2S,14R,15S,17S)-14-(fluoromethylsulfanylcarbonyl)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] propanoate
PubChem CID10343648
Molecular FormulaC24H29FO5S
Molecular Weight448.56 g/mol
Exact Mass448.17
IUPAC Name[(2S,14R,15S,17S)-14-(fluoromethylsulfanylcarbonyl)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] propanoate
SMILESCCC(=O)O[C@]1(C(=O)SCF)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C34O[C@H]4C[C@@]21C
InChIInChI=1S/C24H29FO5S/c1-4-19(27)30-23(20(28)31-13-25)10-8-16-17-6-5-14-11-15(26)7-9-21(14,2)24(17)18(29-24)12-22(16,23)3/h7,9,11,16-18H,4-6,8,10,12-13H2,1-3H3/t16?,17?,18-,21-,22-,23-,24?/m0/s1
InChIKeyMZSZJPPLDQQHMZ-NJZJGHOUSA-N
XLogP4.30
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2S,14R,15S,17S)-14-(fluoromethylsulfanylcarbonyl)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] propanoate with MolForge

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Related Compounds

(1S,2S,10S,11R,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 139036095
(1S,2S,10S,11S,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 11876519
[(8S,9R,10S,11S,13S,14S,17S)-9-chloro-17-(2-fluoroacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88714746
[2-[(1S,2S,10S,11S,13R,14R,15S,17S)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] propanoate
CID 154746983
S-(hydroxymethyl) (1S,3R,6S,10R)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-diene-6-carbothioate
CID 58653063
[(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] butanoate
CID 88761938
[2-[(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyloxy-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] propanoate
CID 57187274
[(8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-chloro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 70513981
(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 69053799
[(1S,2S,8S,10S,11S,14R,15S,17S)-14-(2-chloroacetyl)-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] butanoate
CID 57261706
(1S,2S,10R,11S,15S,17S)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-5,14-dione
CID 125033952
(2S,10S,11S,13R,14S,15S)-13,14-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 53486388

Frequently Asked Questions

What is the IUPAC name of [(2S,14R,15S,17S)-14-(fluoromethylsulfanylcarbonyl)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] propanoate?
The IUPAC name of [(2S,14R,15S,17S)-14-(fluoromethylsulfanylcarbonyl)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] propanoate (CID 10343648) is [(2S,14R,15S,17S)-14-(fluoromethylsulfanylcarbonyl)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] propanoate.
What is the SMILES notation for [(2S,14R,15S,17S)-14-(fluoromethylsulfanylcarbonyl)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] propanoate?
The canonical SMILES for [(2S,14R,15S,17S)-14-(fluoromethylsulfanylcarbonyl)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] propanoate is CCC(=O)O[C@]1(C(=O)SCF)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C34O[C@H]4C[C@@]21C.
What is the InChIKey of [(2S,14R,15S,17S)-14-(fluoromethylsulfanylcarbonyl)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] propanoate?
The InChIKey is MZSZJPPLDQQHMZ-NJZJGHOUSA-N. The full InChI is InChI=1S/C24H29FO5S/c1-4-19(27)30-23(20(28)31-13-25)10-8-16-17-6-5-14-11-15(26)7-9-21(14,2)24(17)18(29-24)12-22(16,23)3/h7,9,11,16-18H,4-6,8,10,12-13H2,1-3H3/t16?,17?,18-,21-,22-,23-,24?/m0/s1.
What are the key properties of [(2S,14R,15S,17S)-14-(fluoromethylsulfanylcarbonyl)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] propanoate?
[(2S,14R,15S,17S)-14-(fluoromethylsulfanylcarbonyl)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] propanoate has a molecular weight of 448.56 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,14R,15S,17S)-14-(fluoromethylsulfanylcarbonyl)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] propanoate is sourced from PubChem (CID 10343648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).