[4-[(8R,9S,10R,13S,14S)-13-methyl-17-oxospiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C30H31F9O6S — CID 90884870

IUPAC[4-[(8R,9S,10R,13S,14S)-13-methyl-17-oxospiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESC[C@]12CC(c3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)[C@H]3[C@@H](CC=C4CC5(CC[C@@H]43)OCCO5)[C@@H]1CCC2=O
InChIInChI=1S/C30H31F9O6S/c1-25-15-21(16-2-5-18(6-3-16)45-46(41,42)30(38,39)28(33,34)27(31,32)29(35,36)37)24-19-10-11-26(43-12-13-44-26)14-17(19)4-7-20(24)22(25)8-9-23(25)40/h2-6,19-22,24H,7-15H2,1H3/t19-,20-,21?,22-,24+,25-/m0/s1
InChIKeyXHHGMNSAZWXZDA-AGORGMRPSA-N
MW690.62 g/mol
LogP7.40
Rot. Bonds6

About [4-[(8R,9S,10R,13S,14S)-13-methyl-17-oxospiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[4-[(8R,9S,10R,13S,14S)-13-methyl-17-oxospiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 90884870) has the molecular formula C30H31F9O6S and a molecular weight of 690.62 g/mol. Its IUPAC name is [4-[(8R,9S,10R,13S,14S)-13-methyl-17-oxospiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[4-[(8R,9S,10R,13S,14S)-13-methyl-17-oxospiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID90884870
Molecular FormulaC30H31F9O6S
Molecular Weight690.62 g/mol
Exact Mass690.17
IUPAC Name[4-[(8R,9S,10R,13S,14S)-13-methyl-17-oxospiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESC[C@]12CC(c3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)[C@H]3[C@@H](CC=C4CC5(CC[C@@H]43)OCCO5)[C@@H]1CCC2=O
InChIInChI=1S/C30H31F9O6S/c1-25-15-21(16-2-5-18(6-3-16)45-46(41,42)30(38,39)28(33,34)27(31,32)29(35,36)37)24-19-10-11-26(43-12-13-44-26)14-17(19)4-7-20(24)22(25)8-9-23(25)40/h2-6,19-22,24H,7-15H2,1H3/t19-,20-,21?,22-,24+,25-/m0/s1
InChIKeyXHHGMNSAZWXZDA-AGORGMRPSA-N
XLogP7.40
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.62
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[(8R,9S,10R,13S,14S)-13-methyl-17-oxospiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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Related Compounds

(8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 67788322
[(8'R,9'S,10'R,11'S,13'S,14'S)-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]oxy-trimethylsilane
CID 22853983
(5'R,8'R,9'R,10'R,11'S,13'S,14'R)-5'-hydroxy-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 22853987
(5'R,8'R,9'R,10'R,11'S,13'S,14'S)-11'-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11016999
(5'R,11'S,13'S)-5'-hydroxy-11'-[4-(hydroxymethyl)phenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 144519426
(13S)-13-methylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one
CID 58840694
(8'S,9'S,10'R,13'R,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11890892
(10'S,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 23828116
(4-methoxyphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 10740082
(8R,9S,10R,13S,14S,16S)-16-bromo-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 54501104
[4-[(5'R,11'R,13'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfonylphenyl)phenyl]-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 157201045
(8S,9S,10R,13S,14S)-13-ethyl-17-(4-methoxyphenyl)spiro[1,2,4,7,8,9,10,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one
CID 10972123

Frequently Asked Questions

What is the IUPAC name of [4-[(8R,9S,10R,13S,14S)-13-methyl-17-oxospiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [4-[(8R,9S,10R,13S,14S)-13-methyl-17-oxospiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 90884870) is [4-[(8R,9S,10R,13S,14S)-13-methyl-17-oxospiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [4-[(8R,9S,10R,13S,14S)-13-methyl-17-oxospiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [4-[(8R,9S,10R,13S,14S)-13-methyl-17-oxospiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is C[C@]12CC(c3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)[C@H]3[C@@H](CC=C4CC5(CC[C@@H]43)OCCO5)[C@@H]1CCC2=O.
What is the InChIKey of [4-[(8R,9S,10R,13S,14S)-13-methyl-17-oxospiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is XHHGMNSAZWXZDA-AGORGMRPSA-N. The full InChI is InChI=1S/C30H31F9O6S/c1-25-15-21(16-2-5-18(6-3-16)45-46(41,42)30(38,39)28(33,34)27(31,32)29(35,36)37)24-19-10-11-26(43-12-13-44-26)14-17(19)4-7-20(24)22(25)8-9-23(25)40/h2-6,19-22,24H,7-15H2,1H3/t19-,20-,21?,22-,24+,25-/m0/s1.
What are the key properties of [4-[(8R,9S,10R,13S,14S)-13-methyl-17-oxospiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[4-[(8R,9S,10R,13S,14S)-13-methyl-17-oxospiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 690.62 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(8R,9S,10R,13S,14S)-13-methyl-17-oxospiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 90884870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).