(7R,8S,9S,13R,14S,16S)-7-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol

C20H27FO2 — CID 91390695

IUPAC(7R,8S,9S,13R,14S,16S)-7-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C[C@H](CCF)[C@H]3[C@@H]1C[C@H](O)C2
InChIInChI=1S/C20H27FO2/c1-20-6-4-17-16-3-2-14(22)9-13(16)8-12(5-7-21)19(17)18(20)10-15(23)11-20/h2-3,9,12,15,17-19,22-23H,4-8,10-11H2,1H3/t12-,15-,17+,18-,19+,20+/m0/s1
InChIKeyIUSPEEYUKFWCAY-UQGUHHHDSA-N
MW318.43 g/mol
LogP4.19
Rot. Bonds2

About (7R,8S,9S,13R,14S,16S)-7-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol

(7R,8S,9S,13R,14S,16S)-7-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol (PubChem CID 91390695) has the molecular formula C20H27FO2 and a molecular weight of 318.43 g/mol. Its IUPAC name is (7R,8S,9S,13R,14S,16S)-7-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol.

Molecular Properties

Compound Name(7R,8S,9S,13R,14S,16S)-7-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
PubChem CID91390695
Molecular FormulaC20H27FO2
Molecular Weight318.43 g/mol
Exact Mass318.20
IUPAC Name(7R,8S,9S,13R,14S,16S)-7-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C[C@H](CCF)[C@H]3[C@@H]1C[C@H](O)C2
InChIInChI=1S/C20H27FO2/c1-20-6-4-17-16-3-2-14(22)9-13(16)8-12(5-7-21)19(17)18(20)10-15(23)11-20/h2-3,9,12,15,17-19,22-23H,4-8,10-11H2,1H3/t12-,15-,17+,18-,19+,20+/m0/s1
InChIKeyIUSPEEYUKFWCAY-UQGUHHHDSA-N
XLogP4.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (7R,8S,9S,13R,14S,16S)-7-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol with MolForge

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Related Compounds

7-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 73192372
(7R)-13-methyl-7-[9-(5,5,5-trifluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 118443903
(6aS,6bS,10aR,11bR,12R)-2,6b-dihydroxy-6a-methyl-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthren-8-one
CID 163592771
(7R,8R,9S,13S,14S,17S)-13-methyl-7-undec-10-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 14280045
(7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 25009045
[(7R,13S,17S)-7-[9-(4-fluorobutylsulfanyl)nonyl]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 58599229
(7R,8R,9S,13S,14S,17S)-13-methyl-7-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10662947
(7S,8S,9S,13S,14S,17R)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124840303
(7R,8R,13S,14R)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 155301605
(7R,8R,9S,13S,14R,17S)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 125117280
2-[2-[2-[4-[(7R,8R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]acetic acid
CID 138612080
(7S,13S)-3,7-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 59103731

Frequently Asked Questions

What is the IUPAC name of (7R,8S,9S,13R,14S,16S)-7-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol?
The IUPAC name of (7R,8S,9S,13R,14S,16S)-7-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol (CID 91390695) is (7R,8S,9S,13R,14S,16S)-7-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol.
What is the SMILES notation for (7R,8S,9S,13R,14S,16S)-7-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol?
The canonical SMILES for (7R,8S,9S,13R,14S,16S)-7-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol is C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@H](CCF)[C@H]3[C@@H]1C[C@H](O)C2.
What is the InChIKey of (7R,8S,9S,13R,14S,16S)-7-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol?
The InChIKey is IUSPEEYUKFWCAY-UQGUHHHDSA-N. The full InChI is InChI=1S/C20H27FO2/c1-20-6-4-17-16-3-2-14(22)9-13(16)8-12(5-7-21)19(17)18(20)10-15(23)11-20/h2-3,9,12,15,17-19,22-23H,4-8,10-11H2,1H3/t12-,15-,17+,18-,19+,20+/m0/s1.
What are the key properties of (7R,8S,9S,13R,14S,16S)-7-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol?
(7R,8S,9S,13R,14S,16S)-7-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol has a molecular weight of 318.43 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,9S,13R,14S,16S)-7-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol is sourced from PubChem (CID 91390695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).