(8S,9R,13S,14S)-9-ethenyl-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene

C20H26 — CID 90729178

IUPAC(8S,9R,13S,14S)-9-ethenyl-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene
SMILESC=C[C@]12CC[C@]3(C)CCC[C@H]3[C@@H]1CCc1ccccc12
InChIInChI=1S/C20H26/c1-3-20-14-13-19(2)12-6-9-17(19)18(20)11-10-15-7-4-5-8-16(15)20/h3-5,7-8,17-18H,1,6,9-14H2,2H3/t17-,18-,19-,20+/m0/s1
InChIKeyQEDIXLRYHXDWBW-LWYYNNOASA-N
MW266.43 g/mol
LogP5.27
Rot. Bonds1

About (8S,9R,13S,14S)-9-ethenyl-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene

(8S,9R,13S,14S)-9-ethenyl-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene (PubChem CID 90729178) has the molecular formula C20H26 and a molecular weight of 266.43 g/mol. Its IUPAC name is (8S,9R,13S,14S)-9-ethenyl-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9R,13S,14S)-9-ethenyl-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene
PubChem CID90729178
Molecular FormulaC20H26
Molecular Weight266.43 g/mol
Exact Mass266.20
IUPAC Name(8S,9R,13S,14S)-9-ethenyl-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene
SMILESC=C[C@]12CC[C@]3(C)CCC[C@H]3[C@@H]1CCc1ccccc12
InChIInChI=1S/C20H26/c1-3-20-14-13-19(2)12-6-9-17(19)18(20)11-10-15-7-4-5-8-16(15)20/h3-5,7-8,17-18H,1,6,9-14H2,2H3/t17-,18-,19-,20+/m0/s1
InChIKeyQEDIXLRYHXDWBW-LWYYNNOASA-N
XLogP5.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.43
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(7S,8S,9S,13S,14S)-7-ethenyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 57209129
5-ethenyl-5-hydroxy-6-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile
CID 11085522
1,1,4a-trimethyl-4,9,10,10a-tetrahydrophenanthrene
CID 123682329
3-methyl-3-prop-2-enyl-1,2-dihydroindene
CID 85427456
[(13R,16R)-9-ethenyl-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] 3-sulfamoylbenzoate
CID 44610427
ethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene
CID 142141832
(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid
CID 67413853
spiro[bicyclo[4.1.0]heptane-7,7'-bicyclo[4.2.0]octa-1,3,5-triene]
CID 101167605
7-ethenyl-7-methylbicyclo[4.2.0]octa-1,3,5-triene
CID 2753008
4,10b-dimethyl-1,2,3,4a,5,6-hexahydrobenzo[f]quinoline
CID 15555065
(8S,9R,10R,13S,14S)-6-benzylidene-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 57242209
N-[(1S,10aS)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-4-methylbenzenesulfonamide
CID 138969893

Frequently Asked Questions

What is the IUPAC name of (8S,9R,13S,14S)-9-ethenyl-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene?
The IUPAC name of (8S,9R,13S,14S)-9-ethenyl-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene (CID 90729178) is (8S,9R,13S,14S)-9-ethenyl-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9R,13S,14S)-9-ethenyl-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9R,13S,14S)-9-ethenyl-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene is C=C[C@]12CC[C@]3(C)CCC[C@H]3[C@@H]1CCc1ccccc12.
What is the InChIKey of (8S,9R,13S,14S)-9-ethenyl-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene?
The InChIKey is QEDIXLRYHXDWBW-LWYYNNOASA-N. The full InChI is InChI=1S/C20H26/c1-3-20-14-13-19(2)12-6-9-17(19)18(20)11-10-15-7-4-5-8-16(15)20/h3-5,7-8,17-18H,1,6,9-14H2,2H3/t17-,18-,19-,20+/m0/s1.
What are the key properties of (8S,9R,13S,14S)-9-ethenyl-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene?
(8S,9R,13S,14S)-9-ethenyl-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene has a molecular weight of 266.43 g/mol, XLogP of 5.27, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,13S,14S)-9-ethenyl-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 90729178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).