[(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

C27H27F3O6S — CID 91190687

IUPAC[(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
SMILESC[C@@H]1CC2C3CC(F)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
InChIInChI=1S/C27H27F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,14,16-17H,9-13H2,1-3H3/t14-,16?,17?,24+,25+,26+,27+/m1/s1
InChIKeyBCUKQGBZDKYGJH-LJVBWHRNSA-N
MW536.57 g/mol
LogP5.48
Rot. Bonds4

About [(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

[(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 (PubChem CID 91190687) has the molecular formula C27H27F3O6S and a molecular weight of 536.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91190687
Molecular FormulaC27H27F3O6S
Molecular Weight536.57 g/mol
Exact Mass536.15
IUPAC Name[(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
SMILESC[C@@H]1CC2C3CC(F)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
InChIInChI=1S/C27H27F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,14,16-17H,9-13H2,1-3H3/t14-,16?,17?,24+,25+,26+,27+/m1/s1
InChIKeyBCUKQGBZDKYGJH-LJVBWHRNSA-N
XLogP5.48
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(9R,10S,11S,13S,16R,17R)-6,9-difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 90932231
[(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-methoxycarbonyloxybut-2-ynylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 90769502
[(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
[(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
[(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
S-(fluoromethyl) (10R,13S,16R,17S)-6-fluoro-17-[2-(furan-2-yl)-2-oxoethyl]-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene-17-carbothioate
CID 90920515
[(4R,5R,17S)-17-fluoro-5-(fluoromethylsulfanylcarbonyl)-4,6,8,10,11-pentamethyl-14-methylidene-9-oxatetracyclo[8.8.0.02,6.011,16]octadeca-12,15-dien-5-yl] furan-2-carboxylate
CID 142113986
4-amino-2-hydroxybenzoic acid;[(6S,8S,9R,10S,11S,13S,14S,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 174674160
[(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
[(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
(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
[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-16-iodo-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 89366829

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H]1CC2C3CC(F)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF.
What is the InChIKey of [(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?
The InChIKey is BCUKQGBZDKYGJH-LJVBWHRNSA-N. The full InChI is InChI=1S/C27H27F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,14,16-17H,9-13H2,1-3H3/t14-,16?,17?,24+,25+,26+,27+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 536.57 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 91190687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).