[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] furan-2-carboxylate

C27H31FO6S — CID 141255311

IUPAC[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] furan-2-carboxylate
SMILESC[C@@H]1C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]2(C)[C@H]1C(=O)SCF)[C@@]1(C)C=CC(=O)C=C1C[C@H]3OC(=O)c1ccco1
InChIInChI=1S/C27H31FO6S/c1-14-9-17-21-20(34-24(31)19-5-4-8-33-19)11-15-10-16(29)6-7-26(15,2)23(21)18(30)12-27(17,3)22(14)25(32)35-13-28/h4-8,10,14,17-18,20-23,30H,9,11-13H2,1-3H3/t14-,17+,18+,20-,21-,22-,23+,26+,27+/m1/s1
InChIKeyQNLYBEJLOIFUTJ-SWGGMSJHSA-N
MW502.60 g/mol
LogP4.74
Rot. Bonds4

About [(7R,8S,9S,10R,11S,13S,14S,16R,17S)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] furan-2-carboxylate

[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] furan-2-carboxylate (PubChem CID 141255311) has the molecular formula C27H31FO6S and a molecular weight of 502.60 g/mol. Its IUPAC name is [(7R,8S,9S,10R,11S,13S,14S,16R,17S)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] furan-2-carboxylate
PubChem CID141255311
Molecular FormulaC27H31FO6S
Molecular Weight502.60 g/mol
Exact Mass502.18
IUPAC Name[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] furan-2-carboxylate
SMILESC[C@@H]1C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]2(C)[C@H]1C(=O)SCF)[C@@]1(C)C=CC(=O)C=C1C[C@H]3OC(=O)c1ccco1
InChIInChI=1S/C27H31FO6S/c1-14-9-17-21-20(34-24(31)19-5-4-8-33-19)11-15-10-16(29)6-7-26(15,2)23(21)18(30)12-27(17,3)22(14)25(32)35-13-28/h4-8,10,14,17-18,20-23,30H,9,11-13H2,1-3H3/t14-,17+,18+,20-,21-,22-,23+,26+,27+/m1/s1
InChIKeyQNLYBEJLOIFUTJ-SWGGMSJHSA-N
XLogP4.74
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(7R,8S,9S,10R,11S,13S,14S,16R,17S)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] furan-2-carboxylate with MolForge

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Related Compounds

(8S,9S,10R,11S,13R,14S,16R,17S)-13-(furan-2-carbonyloxymethyl)-11-hydroxy-10,16-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 140681037
[2-[(8S,9S,10R,13S,14S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 70616352
S-(fluoromethyl) (9S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate
CID 87688694
[2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylazanium
CID 153355368
[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 68777275
(16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 139457738
S-(fluoromethyl) (1R,9S,15R)-1,9-difluoro-19-hydroxy-2,15,17-trimethyl-5-oxotetracyclo[9.8.0.02,7.012,17]nonadeca-3,6-diene-16-carbothioate
CID 153400166
(8S,9R,10S,13S,14S)-9-fluoro-16-(furan-2-carbonyloxymethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 90983886
[(6S,9R,13S,16R,17R)-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] furan-2-carboxylate
CID 142853508
(7R,8S,9S,10R,13S,14S,16R,17S)-7-(3-hydroxypropanoyloxy)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 87316986
[2-[(8S,16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] formate
CID 139378511
(8S,9S,10R,11R,13S,14S,16S,17S)-17-(2-chloro-2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154341600

Frequently Asked Questions

What is the IUPAC name of [(7R,8S,9S,10R,11S,13S,14S,16R,17S)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] furan-2-carboxylate?
The IUPAC name of [(7R,8S,9S,10R,11S,13S,14S,16R,17S)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] furan-2-carboxylate (CID 141255311) is [(7R,8S,9S,10R,11S,13S,14S,16R,17S)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] furan-2-carboxylate.
What is the SMILES notation for [(7R,8S,9S,10R,11S,13S,14S,16R,17S)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] furan-2-carboxylate?
The canonical SMILES for [(7R,8S,9S,10R,11S,13S,14S,16R,17S)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] furan-2-carboxylate is C[C@@H]1C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]2(C)[C@H]1C(=O)SCF)[C@@]1(C)C=CC(=O)C=C1C[C@H]3OC(=O)c1ccco1.
What is the InChIKey of [(7R,8S,9S,10R,11S,13S,14S,16R,17S)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] furan-2-carboxylate?
The InChIKey is QNLYBEJLOIFUTJ-SWGGMSJHSA-N. The full InChI is InChI=1S/C27H31FO6S/c1-14-9-17-21-20(34-24(31)19-5-4-8-33-19)11-15-10-16(29)6-7-26(15,2)23(21)18(30)12-27(17,3)22(14)25(32)35-13-28/h4-8,10,14,17-18,20-23,30H,9,11-13H2,1-3H3/t14-,17+,18+,20-,21-,22-,23+,26+,27+/m1/s1.
What are the key properties of [(7R,8S,9S,10R,11S,13S,14S,16R,17S)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] furan-2-carboxylate?
[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] furan-2-carboxylate has a molecular weight of 502.60 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8S,9S,10R,11S,13S,14S,16R,17S)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] furan-2-carboxylate is sourced from PubChem (CID 141255311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).