3-fluoro-13-methylspiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,3'-cyclobutyne]

C21H27F — CID 123703621

IUPAC3-fluoro-13-methylspiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,3'-cyclobutyne]
SMILESCC12CCC3C4CCC(F)CC4=CCC3C1CCC21C#CC1
InChIInChI=1S/C21H27F/c1-20-11-7-17-16-6-4-15(22)13-14(16)3-5-18(17)19(20)8-12-21(20)9-2-10-21/h3,15-19H,4-9,11-13H2,1H3
InChIKeyWMDUKBWRBCVPNQ-UHFFFAOYSA-N
MW298.45 g/mol
LogP5.29
Rot. Bonds

About 3-fluoro-13-methylspiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,3'-cyclobutyne]

3-fluoro-13-methylspiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,3'-cyclobutyne] (PubChem CID 123703621) has the molecular formula C21H27F and a molecular weight of 298.45 g/mol. Its IUPAC name is 3-fluoro-13-methylspiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,3'-cyclobutyne].

Molecular Properties

Compound Name3-fluoro-13-methylspiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,3'-cyclobutyne]
PubChem CID123703621
Molecular FormulaC21H27F
Molecular Weight298.45 g/mol
Exact Mass298.21
IUPAC Name3-fluoro-13-methylspiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,3'-cyclobutyne]
SMILESCC12CCC3C4CCC(F)CC4=CCC3C1CCC21C#CC1
InChIInChI=1S/C21H27F/c1-20-11-7-17-16-6-4-15(22)13-14(16)3-5-18(17)19(20)8-12-21(20)9-2-10-21/h3,15-19H,4-9,11-13H2,1H3
InChIKeyWMDUKBWRBCVPNQ-UHFFFAOYSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.45
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-fluoro-13-methylspiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,3'-cyclobutyne] with MolForge

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Related Compounds

(3'S,8'R,9'S,10'R,13'S,14'S)-3',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]
CID 118442863
(13'-methylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl) acetate
CID 123815011
(8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 154701847
(8R,9R,10R,13R,14R,17S)-17-ethyl-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124936551
(3S,8R,9S,10R,13S,14S,16R,17R)-17-amino-16-fluoro-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 67024849
(3R,13S)-3-hydroxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 53477056
(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol
CID 88617026
[(3S,8R,9S,13S,14S)-13-methyl-17-oxo-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10860061
(3R,8R,9S,10R,13S,14S)-17-amino-3-hydroxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
CID 90996433
1-[3-(difluoromethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane
CID 144732398
(8R,9S,10R,13S,14S,17S)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 149159696
(8R,9S,10R,13S,14S)-17,17-difluoro-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 154182388

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-13-methylspiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,3'-cyclobutyne]?
The IUPAC name of 3-fluoro-13-methylspiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,3'-cyclobutyne] (CID 123703621) is 3-fluoro-13-methylspiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,3'-cyclobutyne].
What is the SMILES notation for 3-fluoro-13-methylspiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,3'-cyclobutyne]?
The canonical SMILES for 3-fluoro-13-methylspiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,3'-cyclobutyne] is CC12CCC3C4CCC(F)CC4=CCC3C1CCC21C#CC1.
What is the InChIKey of 3-fluoro-13-methylspiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,3'-cyclobutyne]?
The InChIKey is WMDUKBWRBCVPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F/c1-20-11-7-17-16-6-4-15(22)13-14(16)3-5-18(17)19(20)8-12-21(20)9-2-10-21/h3,15-19H,4-9,11-13H2,1H3.
What are the key properties of 3-fluoro-13-methylspiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,3'-cyclobutyne]?
3-fluoro-13-methylspiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,3'-cyclobutyne] has a molecular weight of 298.45 g/mol, XLogP of 5.29, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-13-methylspiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,3'-cyclobutyne] is sourced from PubChem (CID 123703621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).