(8R,9S,10R,13R,14S,17R)-17-(2-fluoroethyl)-13-methyl-1,2,3,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene

C20H29F — CID 22795546

IUPAC(8R,9S,10R,13R,14S,17R)-17-(2-fluoroethyl)-13-methyl-1,2,3,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
SMILESC[C@]12CC[C@H]3[C@@H](C=CC4=CCCC[C@@H]43)[C@@H]1CC[C@@H]2CCF
InChIInChI=1S/C20H29F/c1-20-12-10-17-16-5-3-2-4-14(16)6-8-18(17)19(20)9-7-15(20)11-13-21/h4,6,8,15-19H,2-3,5,7,9-13H2,1H3/t15-,16+,17-,18-,19+,20-/m1/s1
InChIKeyMOCOGYWZPUGQKC-RKGSWTEASA-N
MW288.45 g/mol
LogP5.70
Rot. Bonds2

About (8R,9S,10R,13R,14S,17R)-17-(2-fluoroethyl)-13-methyl-1,2,3,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene

(8R,9S,10R,13R,14S,17R)-17-(2-fluoroethyl)-13-methyl-1,2,3,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (PubChem CID 22795546) has the molecular formula C20H29F and a molecular weight of 288.45 g/mol. Its IUPAC name is (8R,9S,10R,13R,14S,17R)-17-(2-fluoroethyl)-13-methyl-1,2,3,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8R,9S,10R,13R,14S,17R)-17-(2-fluoroethyl)-13-methyl-1,2,3,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
PubChem CID22795546
Molecular FormulaC20H29F
Molecular Weight288.45 g/mol
Exact Mass288.23
IUPAC Name(8R,9S,10R,13R,14S,17R)-17-(2-fluoroethyl)-13-methyl-1,2,3,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
SMILESC[C@]12CC[C@H]3[C@@H](C=CC4=CCCC[C@@H]43)[C@@H]1CC[C@@H]2CCF
InChIInChI=1S/C20H29F/c1-20-12-10-17-16-5-3-2-4-14(16)6-8-18(17)19(20)9-7-15(20)11-13-21/h4,6,8,15-19H,2-3,5,7,9-13H2,1H3/t15-,16+,17-,18-,19+,20-/m1/s1
InChIKeyMOCOGYWZPUGQKC-RKGSWTEASA-N
XLogP5.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.45
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (8R,9S,10R,13R,14S,17R)-17-(2-fluoroethyl)-13-methyl-1,2,3,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene with MolForge

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Related Compounds

(8R,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-1,2,3,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 54092351
17-ethyl-13-methyl-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 177036163
2-[(13R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde
CID 175632081
(8S,9S,10S,13S,14R,17S)-17-hydroxy-13-methyl-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124935692
ethane;methane;(9R,13R,17R)-13-methyl-17-[(E)-5-methylhex-2-enyl]-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 145161349
(8R,9R,13S,17S)-17-acetyl-13-methyl-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 171812717
[(14R)-3-hydroxy-13-methyl-1,2,3,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 163614087
[(8R,9S,14S,17S)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 143974673
[(8R,9R,10R,13S,14R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124519404
(8S,9S,10R,13R,14S,17S)-17-ethyl-6-fluoro-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 163515101
(8R,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-3-one
CID 54283116
(1R,9aR,11aR)-1-(2-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 168911784

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13R,14S,17R)-17-(2-fluoroethyl)-13-methyl-1,2,3,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8R,9S,10R,13R,14S,17R)-17-(2-fluoroethyl)-13-methyl-1,2,3,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (CID 22795546) is (8R,9S,10R,13R,14S,17R)-17-(2-fluoroethyl)-13-methyl-1,2,3,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8R,9S,10R,13R,14S,17R)-17-(2-fluoroethyl)-13-methyl-1,2,3,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8R,9S,10R,13R,14S,17R)-17-(2-fluoroethyl)-13-methyl-1,2,3,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is C[C@]12CC[C@H]3[C@@H](C=CC4=CCCC[C@@H]43)[C@@H]1CC[C@@H]2CCF.
What is the InChIKey of (8R,9S,10R,13R,14S,17R)-17-(2-fluoroethyl)-13-methyl-1,2,3,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The InChIKey is MOCOGYWZPUGQKC-RKGSWTEASA-N. The full InChI is InChI=1S/C20H29F/c1-20-12-10-17-16-5-3-2-4-14(16)6-8-18(17)19(20)9-7-15(20)11-13-21/h4,6,8,15-19H,2-3,5,7,9-13H2,1H3/t15-,16+,17-,18-,19+,20-/m1/s1.
What are the key properties of (8R,9S,10R,13R,14S,17R)-17-(2-fluoroethyl)-13-methyl-1,2,3,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
(8R,9S,10R,13R,14S,17R)-17-(2-fluoroethyl)-13-methyl-1,2,3,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene has a molecular weight of 288.45 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13R,14S,17R)-17-(2-fluoroethyl)-13-methyl-1,2,3,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 22795546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).