furan-2,5-dione;(E)-4-[[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobut-2-enoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C60H74F10O12S2 — CID 159278844

IUPACfuran-2,5-dione;(E)-4-[[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobut-2-enoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.C[C@]12CC[C@@H]3c4ccc(OC(=O)/C=C/C(=O)O)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.O=C1C=CC(=O)O1
InChIInChI=1S/C30H37F5O6S.C26H35F5O3S.C4H2O3/c1-28-13-11-22-21-6-5-20(41-26(39)10-9-25(37)38)17-19(21)16-18(27(22)23(28)7-8-24(28)36)4-2-14-42(40)15-3-12-29(31,32)30(33,34)35;1-24-11-9-20-19-6-5-18(32)15-17(19)14-16(23(20)21(24)7-8-22(24)33)4-2-12-35(34)13-3-10-25(27,28)26(29,30)31;5-3-1-2-4(6)7-3/h5-6,9-10,17-18,22-24,27,36H,2-4,7-8,11-16H2,1H3,(H,37,38);5-6,15-16,20-23,32-33H,2-4,7-14H2,1H3;1-2H/b10-9+;;/t18-,22-,23+,24+,27-,28+,42?;16-,20-,21+,22+,23-,24+,35?;/m11./s1
InChIKeyKYQSGIUYZOCPQC-GKFPWAFASA-N
MW1241.35 g/mol
LogP12.15
Rot. Bonds19

About furan-2,5-dione;(E)-4-[[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobut-2-enoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

furan-2,5-dione;(E)-4-[[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobut-2-enoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 159278844) has the molecular formula C60H74F10O12S2 and a molecular weight of 1241.35 g/mol. Its IUPAC name is furan-2,5-dione;(E)-4-[[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobut-2-enoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Namefuran-2,5-dione;(E)-4-[[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobut-2-enoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID159278844
Molecular FormulaC60H74F10O12S2
Molecular Weight1241.35 g/mol
Exact Mass1240.45
IUPAC Namefuran-2,5-dione;(E)-4-[[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobut-2-enoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.C[C@]12CC[C@@H]3c4ccc(OC(=O)/C=C/C(=O)O)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.O=C1C=CC(=O)O1
InChIInChI=1S/C30H37F5O6S.C26H35F5O3S.C4H2O3/c1-28-13-11-22-21-6-5-20(41-26(39)10-9-25(37)38)17-19(21)16-18(27(22)23(28)7-8-24(28)36)4-2-14-42(40)15-3-12-29(31,32)30(33,34)35;1-24-11-9-20-19-6-5-18(32)15-17(19)14-16(23(20)21(24)7-8-22(24)33)4-2-12-35(34)13-3-10-25(27,28)26(29,30)31;5-3-1-2-4(6)7-3/h5-6,9-10,17-18,22-24,27,36H,2-4,7-8,11-16H2,1H3,(H,37,38);5-6,15-16,20-23,32-33H,2-4,7-14H2,1H3;1-2H/b10-9+;;/t18-,22-,23+,24+,27-,28+,42?;16-,20-,21+,22+,23-,24+,35?;/m11./s1
InChIKeyKYQSGIUYZOCPQC-GKFPWAFASA-N
XLogP12.15
TPSA201.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001241.35
LogP ≤ 512.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze furan-2,5-dione;(E)-4-[[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobut-2-enoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of furan-2,5-dione;(E)-4-[[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobut-2-enoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of furan-2,5-dione;(E)-4-[[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobut-2-enoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 159278844) is furan-2,5-dione;(E)-4-[[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobut-2-enoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for furan-2,5-dione;(E)-4-[[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobut-2-enoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for furan-2,5-dione;(E)-4-[[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobut-2-enoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.C[C@]12CC[C@@H]3c4ccc(OC(=O)/C=C/C(=O)O)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.O=C1C=CC(=O)O1.
What is the InChIKey of furan-2,5-dione;(E)-4-[[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobut-2-enoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is KYQSGIUYZOCPQC-GKFPWAFASA-N. The full InChI is InChI=1S/C30H37F5O6S.C26H35F5O3S.C4H2O3/c1-28-13-11-22-21-6-5-20(41-26(39)10-9-25(37)38)17-19(21)16-18(27(22)23(28)7-8-24(28)36)4-2-14-42(40)15-3-12-29(31,32)30(33,34)35;1-24-11-9-20-19-6-5-18(32)15-17(19)14-16(23(20)21(24)7-8-22(24)33)4-2-12-35(34)13-3-10-25(27,28)26(29,30)31;5-3-1-2-4(6)7-3/h5-6,9-10,17-18,22-24,27,36H,2-4,7-8,11-16H2,1H3,(H,37,38);5-6,15-16,20-23,32-33H,2-4,7-14H2,1H3;1-2H/b10-9+;;/t18-,22-,23+,24+,27-,28+,42?;16-,20-,21+,22+,23-,24+,35?;/m11./s1.
What are the key properties of furan-2,5-dione;(E)-4-[[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobut-2-enoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
furan-2,5-dione;(E)-4-[[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobut-2-enoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 1241.35 g/mol, XLogP of 12.15, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2,5-dione;(E)-4-[[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobut-2-enoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 159278844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).