[(1S,13R,17S)-8-fluoro-14-(hydroxymethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-dien-14-yl] propanoate

C25H31FO6S — CID 91374475

IUPAC[(1S,13R,17S)-8-fluoro-14-(hydroxymethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-dien-14-yl] propanoate
SMILESCCC(=O)OC1(C(=O)SCO)[C@H](C)CC2C3CC(F)=C4CC(=O)C=CC4(C)[C@@]34O[C@H]4CC21C
InChIInChI=1S/C25H31FO6S/c1-5-20(29)32-24(21(30)33-12-27)13(2)8-15-16-10-18(26)17-9-14(28)6-7-22(17,3)25(16)19(31-25)11-23(15,24)4/h6-7,13,15-16,19,27H,5,8-12H2,1-4H3/t13-,15?,16?,19+,22?,23?,24?,25-/m1/s1
InChIKeyGSRKJPKKQXYPKX-RBSABEPKSA-N
MW478.58 g/mol
LogP3.87
Rot. Bonds4

About [(1S,13R,17S)-8-fluoro-14-(hydroxymethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-dien-14-yl] propanoate

[(1S,13R,17S)-8-fluoro-14-(hydroxymethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-dien-14-yl] propanoate (PubChem CID 91374475) has the molecular formula C25H31FO6S and a molecular weight of 478.58 g/mol. Its IUPAC name is [(1S,13R,17S)-8-fluoro-14-(hydroxymethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-dien-14-yl] propanoate.

Molecular Properties

Compound Name[(1S,13R,17S)-8-fluoro-14-(hydroxymethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-dien-14-yl] propanoate
PubChem CID91374475
Molecular FormulaC25H31FO6S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Name[(1S,13R,17S)-8-fluoro-14-(hydroxymethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-dien-14-yl] propanoate
SMILESCCC(=O)OC1(C(=O)SCO)[C@H](C)CC2C3CC(F)=C4CC(=O)C=CC4(C)[C@@]34O[C@H]4CC21C
InChIInChI=1S/C25H31FO6S/c1-5-20(29)32-24(21(30)33-12-27)13(2)8-15-16-10-18(26)17-9-14(28)6-7-22(17,3)25(16)19(31-25)11-23(15,24)4/h6-7,13,15-16,19,27H,5,8-12H2,1-4H3/t13-,15?,16?,19+,22?,23?,24?,25-/m1/s1
InChIKeyGSRKJPKKQXYPKX-RBSABEPKSA-N
XLogP3.87
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,13R,17S)-8-fluoro-14-(hydroxymethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-dien-14-yl] propanoate with MolForge

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Related Compounds

[(9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-17-(hydroxymethylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 91142873
(9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 91476083
[(8S,9R,10S,11S,13S,14S,16S)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 91358129
(1S,2S,13R,14S,15S,17S)-8-fluoro-14-[2-(furan-2-yl)-2-oxoethyl]-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-diene-14-carbothioic S-acid
CID 91075477
(1S,8S,13R,14R,17S)-8-fluoro-2,13,15-trimethyl-5-oxo-14-propanoyloxy-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carbothioic S-acid
CID 58653053
[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 175674351
[(9R,10S,13S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 91190687
(8S,9R,10S,11S,13S,14S,16R,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 91176728
[(8S,9R,10S,11S,13S,14S,16R,17R)-17-(diethoxyphosphorylmethoxy)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 90850165
(8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylhexan-3-yloxycarbonyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 91540146
[(1S,2S,8S,10S,11S,13R,14R,15S,17R)-8-fluoro-14-(fluoromethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] furan-2-carboxylate
CID 10229682
[(8S,10S,11S,13S)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 46781627

Frequently Asked Questions

What is the IUPAC name of [(1S,13R,17S)-8-fluoro-14-(hydroxymethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-dien-14-yl] propanoate?
The IUPAC name of [(1S,13R,17S)-8-fluoro-14-(hydroxymethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-dien-14-yl] propanoate (CID 91374475) is [(1S,13R,17S)-8-fluoro-14-(hydroxymethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-dien-14-yl] propanoate.
What is the SMILES notation for [(1S,13R,17S)-8-fluoro-14-(hydroxymethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-dien-14-yl] propanoate?
The canonical SMILES for [(1S,13R,17S)-8-fluoro-14-(hydroxymethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-dien-14-yl] propanoate is CCC(=O)OC1(C(=O)SCO)[C@H](C)CC2C3CC(F)=C4CC(=O)C=CC4(C)[C@@]34O[C@H]4CC21C.
What is the InChIKey of [(1S,13R,17S)-8-fluoro-14-(hydroxymethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-dien-14-yl] propanoate?
The InChIKey is GSRKJPKKQXYPKX-RBSABEPKSA-N. The full InChI is InChI=1S/C25H31FO6S/c1-5-20(29)32-24(21(30)33-12-27)13(2)8-15-16-10-18(26)17-9-14(28)6-7-22(17,3)25(16)19(31-25)11-23(15,24)4/h6-7,13,15-16,19,27H,5,8-12H2,1-4H3/t13-,15?,16?,19+,22?,23?,24?,25-/m1/s1.
What are the key properties of [(1S,13R,17S)-8-fluoro-14-(hydroxymethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-dien-14-yl] propanoate?
[(1S,13R,17S)-8-fluoro-14-(hydroxymethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-dien-14-yl] propanoate has a molecular weight of 478.58 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,13R,17S)-8-fluoro-14-(hydroxymethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-dien-14-yl] propanoate is sourced from PubChem (CID 91374475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).