(8'R,9'S,10'R,13'S,14'S,16'R)-16'-fluoro-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-7'-one

C21H27FO3 — CID 57384644

IUPAC(8'R,9'S,10'R,13'S,14'S,16'R)-16'-fluoro-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-7'-one
SMILESC[C@]12CCC=CC1=CC(=O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](F)C21OCCO1
InChIInChI=1S/C21H27FO3/c1-19-7-4-3-5-13(19)11-16(23)18-14(19)6-8-20(2)15(18)12-17(22)21(20)24-9-10-25-21/h3,5,11,14-15,17-18H,4,6-10,12H2,1-2H3/t14-,15-,17+,18+,19-,20-/m0/s1
InChIKeyWHTMUHQCTVRKIA-AFMPOKAISA-N
MW346.44 g/mol
LogP3.99
Rot. Bonds

About (8'R,9'S,10'R,13'S,14'S,16'R)-16'-fluoro-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-7'-one

(8'R,9'S,10'R,13'S,14'S,16'R)-16'-fluoro-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-7'-one (PubChem CID 57384644) has the molecular formula C21H27FO3 and a molecular weight of 346.44 g/mol. Its IUPAC name is (8'R,9'S,10'R,13'S,14'S,16'R)-16'-fluoro-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-7'-one.

Molecular Properties

Compound Name(8'R,9'S,10'R,13'S,14'S,16'R)-16'-fluoro-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-7'-one
PubChem CID57384644
Molecular FormulaC21H27FO3
Molecular Weight346.44 g/mol
Exact Mass346.19
IUPAC Name(8'R,9'S,10'R,13'S,14'S,16'R)-16'-fluoro-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-7'-one
SMILESC[C@]12CCC=CC1=CC(=O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](F)C21OCCO1
InChIInChI=1S/C21H27FO3/c1-19-7-4-3-5-13(19)11-16(23)18-14(19)6-8-20(2)15(18)12-17(22)21(20)24-9-10-25-21/h3,5,11,14-15,17-18H,4,6-10,12H2,1-2H3/t14-,15-,17+,18+,19-,20-/m0/s1
InChIKeyWHTMUHQCTVRKIA-AFMPOKAISA-N
XLogP3.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8'R,9'S,10'R,13'S,14'S,16'R)-16'-fluoro-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-7'-one 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,16'R)-16'-fluoro-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-7'-one?
The IUPAC name of (8'R,9'S,10'R,13'S,14'S,16'R)-16'-fluoro-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-7'-one (CID 57384644) is (8'R,9'S,10'R,13'S,14'S,16'R)-16'-fluoro-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-7'-one.
What is the SMILES notation for (8'R,9'S,10'R,13'S,14'S,16'R)-16'-fluoro-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-7'-one?
The canonical SMILES for (8'R,9'S,10'R,13'S,14'S,16'R)-16'-fluoro-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-7'-one is C[C@]12CCC=CC1=CC(=O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](F)C21OCCO1.
What is the InChIKey of (8'R,9'S,10'R,13'S,14'S,16'R)-16'-fluoro-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-7'-one?
The InChIKey is WHTMUHQCTVRKIA-AFMPOKAISA-N. The full InChI is InChI=1S/C21H27FO3/c1-19-7-4-3-5-13(19)11-16(23)18-14(19)6-8-20(2)15(18)12-17(22)21(20)24-9-10-25-21/h3,5,11,14-15,17-18H,4,6-10,12H2,1-2H3/t14-,15-,17+,18+,19-,20-/m0/s1.
What are the key properties of (8'R,9'S,10'R,13'S,14'S,16'R)-16'-fluoro-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-7'-one?
(8'R,9'S,10'R,13'S,14'S,16'R)-16'-fluoro-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-7'-one has a molecular weight of 346.44 g/mol, XLogP of 3.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8'R,9'S,10'R,13'S,14'S,16'R)-16'-fluoro-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-7'-one is sourced from PubChem (CID 57384644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).