(8R,9R,10R,13R,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-12,17-diol

C19H29FO2 — CID 91376618

IUPAC(8R,9R,10R,13R,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-12,17-diol
SMILESC[C@]12CCCCC1=CC[C@@H]1[C@H]2CC(O)[C@@]2(C)[C@H]1CCC2(O)F
InChIInChI=1S/C19H29FO2/c1-17-9-4-3-5-12(17)6-7-13-14-8-10-19(20,22)18(14,2)16(21)11-15(13)17/h6,13-16,21-22H,3-5,7-11H2,1-2H3/t13-,14-,15+,16?,17-,18+,19?/m0/s1
InChIKeyLBTLTCBXEXCUFJ-BZKFQJMPSA-N
MW308.44 g/mol
LogP3.97
Rot. Bonds

About (8R,9R,10R,13R,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-12,17-diol

(8R,9R,10R,13R,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-12,17-diol (PubChem CID 91376618) has the molecular formula C19H29FO2 and a molecular weight of 308.44 g/mol. Its IUPAC name is (8R,9R,10R,13R,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-12,17-diol.

Molecular Properties

Compound Name(8R,9R,10R,13R,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-12,17-diol
PubChem CID91376618
Molecular FormulaC19H29FO2
Molecular Weight308.44 g/mol
Exact Mass308.22
IUPAC Name(8R,9R,10R,13R,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-12,17-diol
SMILESC[C@]12CCCCC1=CC[C@@H]1[C@H]2CC(O)[C@@]2(C)[C@H]1CCC2(O)F
InChIInChI=1S/C19H29FO2/c1-17-9-4-3-5-12(17)6-7-13-14-8-10-19(20,22)18(14,2)16(21)11-15(13)17/h6,13-16,21-22H,3-5,7-11H2,1-2H3/t13-,14-,15+,16?,17-,18+,19?/m0/s1
InChIKeyLBTLTCBXEXCUFJ-BZKFQJMPSA-N
XLogP3.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13R,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-12,17-diol with MolForge

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Related Compounds

(8R,9R,10R,13S,14S)-10,13,16,16-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 69330674
(8R,9S,10R,13S,14S,16R,17R)-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 70359558
(10aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
CID 142186693
(8S,9S,10R,13S,14S,16S,17R)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 141017885
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;ethane
CID 142920034
(8R,9R,10R,13S,14S)-17-ethenyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 70359505
(8R,9S,10R,13S,14S,17R)-17-ethenyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 70359504
(8R,9R,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16-carbaldehyde
CID 56975095
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanol
CID 129162580
(8R,9S,10R,13S,14S,16R)-13-ethyl-16-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 154477206
(8R,9R,10R,14R)-17-isothiocyanato-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 167089420
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-amine
CID 69493643

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13R,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-12,17-diol?
The IUPAC name of (8R,9R,10R,13R,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-12,17-diol (CID 91376618) is (8R,9R,10R,13R,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-12,17-diol.
What is the SMILES notation for (8R,9R,10R,13R,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-12,17-diol?
The canonical SMILES for (8R,9R,10R,13R,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-12,17-diol is C[C@]12CCCCC1=CC[C@@H]1[C@H]2CC(O)[C@@]2(C)[C@H]1CCC2(O)F.
What is the InChIKey of (8R,9R,10R,13R,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-12,17-diol?
The InChIKey is LBTLTCBXEXCUFJ-BZKFQJMPSA-N. The full InChI is InChI=1S/C19H29FO2/c1-17-9-4-3-5-12(17)6-7-13-14-8-10-19(20,22)18(14,2)16(21)11-15(13)17/h6,13-16,21-22H,3-5,7-11H2,1-2H3/t13-,14-,15+,16?,17-,18+,19?/m0/s1.
What are the key properties of (8R,9R,10R,13R,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-12,17-diol?
(8R,9R,10R,13R,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-12,17-diol has a molecular weight of 308.44 g/mol, XLogP of 3.97, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13R,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-12,17-diol is sourced from PubChem (CID 91376618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).