(8'R,9'S,10'R,13'S,14'S)-7'-(3-hydroxypropyl)-10',13'-dimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dithiolane-2,3'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol

C26H37F5O2S2 — CID 91270760

IUPAC(8'R,9'S,10'R,13'S,14'S)-7'-(3-hydroxypropyl)-10',13'-dimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dithiolane-2,3'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
SMILESC[C@]12CCC3(C=C1CC(CCCO)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC2(O)C(F)(F)C(F)(F)F)SCCS3
InChIInChI=1S/C26H37F5O2S2/c1-21-9-10-23(34-12-13-35-23)15-17(21)14-16(4-3-11-32)20-18(21)5-7-22(2)19(20)6-8-24(22,33)25(27,28)26(29,30)31/h15-16,18-20,32-33H,3-14H2,1-2H3/t16?,18-,19-,20+,21-,22-,24?/m0/s1
InChIKeyJBXLTALSDHZGHS-GOEBEUGPSA-N
MW540.70 g/mol
LogP7.05
Rot. Bonds4

About (8'R,9'S,10'R,13'S,14'S)-7'-(3-hydroxypropyl)-10',13'-dimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dithiolane-2,3'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol

(8'R,9'S,10'R,13'S,14'S)-7'-(3-hydroxypropyl)-10',13'-dimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dithiolane-2,3'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol (PubChem CID 91270760) has the molecular formula C26H37F5O2S2 and a molecular weight of 540.70 g/mol. Its IUPAC name is (8'R,9'S,10'R,13'S,14'S)-7'-(3-hydroxypropyl)-10',13'-dimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dithiolane-2,3'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol.

Molecular Properties

Compound Name(8'R,9'S,10'R,13'S,14'S)-7'-(3-hydroxypropyl)-10',13'-dimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dithiolane-2,3'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
PubChem CID91270760
Molecular FormulaC26H37F5O2S2
Molecular Weight540.70 g/mol
Exact Mass540.22
IUPAC Name(8'R,9'S,10'R,13'S,14'S)-7'-(3-hydroxypropyl)-10',13'-dimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dithiolane-2,3'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
SMILESC[C@]12CCC3(C=C1CC(CCCO)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC2(O)C(F)(F)C(F)(F)F)SCCS3
InChIInChI=1S/C26H37F5O2S2/c1-21-9-10-23(34-12-13-35-23)15-17(21)14-16(4-3-11-32)20-18(21)5-7-22(2)19(20)6-8-24(22,33)25(27,28)26(29,30)31/h15-16,18-20,32-33H,3-14H2,1-2H3/t16?,18-,19-,20+,21-,22-,24?/m0/s1
InChIKeyJBXLTALSDHZGHS-GOEBEUGPSA-N
XLogP7.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8'R,9'S,10'R,13'S,14'S)-7'-(3-hydroxypropyl)-10',13'-dimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dithiolane-2,3'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8'R,9'S,10'R,13'S,14'S)-7'-(3-hydroxypropyl)-10',13'-dimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dithiolane-2,3'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol?
The IUPAC name of (8'R,9'S,10'R,13'S,14'S)-7'-(3-hydroxypropyl)-10',13'-dimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dithiolane-2,3'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol (CID 91270760) is (8'R,9'S,10'R,13'S,14'S)-7'-(3-hydroxypropyl)-10',13'-dimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dithiolane-2,3'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol.
What is the SMILES notation for (8'R,9'S,10'R,13'S,14'S)-7'-(3-hydroxypropyl)-10',13'-dimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dithiolane-2,3'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol?
The canonical SMILES for (8'R,9'S,10'R,13'S,14'S)-7'-(3-hydroxypropyl)-10',13'-dimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dithiolane-2,3'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol is C[C@]12CCC3(C=C1CC(CCCO)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC2(O)C(F)(F)C(F)(F)F)SCCS3.
What is the InChIKey of (8'R,9'S,10'R,13'S,14'S)-7'-(3-hydroxypropyl)-10',13'-dimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dithiolane-2,3'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol?
The InChIKey is JBXLTALSDHZGHS-GOEBEUGPSA-N. The full InChI is InChI=1S/C26H37F5O2S2/c1-21-9-10-23(34-12-13-35-23)15-17(21)14-16(4-3-11-32)20-18(21)5-7-22(2)19(20)6-8-24(22,33)25(27,28)26(29,30)31/h15-16,18-20,32-33H,3-14H2,1-2H3/t16?,18-,19-,20+,21-,22-,24?/m0/s1.
What are the key properties of (8'R,9'S,10'R,13'S,14'S)-7'-(3-hydroxypropyl)-10',13'-dimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dithiolane-2,3'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol?
(8'R,9'S,10'R,13'S,14'S)-7'-(3-hydroxypropyl)-10',13'-dimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dithiolane-2,3'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol has a molecular weight of 540.70 g/mol, XLogP of 7.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8'R,9'S,10'R,13'S,14'S)-7'-(3-hydroxypropyl)-10',13'-dimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dithiolane-2,3'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol is sourced from PubChem (CID 91270760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).