(8S,9S,13S,14S,17S)-17-(3-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

C25H29FO — CID 174178293

IUPAC(8S,9S,13S,14S,17S)-17-(3-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@]2(C)c1cccc(F)c1
InChIInChI=1S/C25H29FO/c1-24(17-4-3-5-18(26)15-17)13-11-23-22-8-6-16-14-19(27)7-9-20(16)21(22)10-12-25(23,24)2/h3-5,7,9,14-15,21-23,27H,6,8,10-13H2,1-2H3/t21-,22-,23+,24-,25+/m1/s1
InChIKeyQHWVJGMLTNTNFD-RXFVIIJJSA-N
MW364.50 g/mol
LogP6.35
Rot. Bonds1

About (8S,9S,13S,14S,17S)-17-(3-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

(8S,9S,13S,14S,17S)-17-(3-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (PubChem CID 174178293) has the molecular formula C25H29FO and a molecular weight of 364.50 g/mol. Its IUPAC name is (8S,9S,13S,14S,17S)-17-(3-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9S,13S,14S,17S)-17-(3-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
PubChem CID174178293
Molecular FormulaC25H29FO
Molecular Weight364.50 g/mol
Exact Mass364.22
IUPAC Name(8S,9S,13S,14S,17S)-17-(3-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@]2(C)c1cccc(F)c1
InChIInChI=1S/C25H29FO/c1-24(17-4-3-5-18(26)15-17)13-11-23-22-8-6-16-14-19(27)7-9-20(16)21(22)10-12-25(23,24)2/h3-5,7,9,14-15,21-23,27H,6,8,10-13H2,1-2H3/t21-,22-,23+,24-,25+/m1/s1
InChIKeyQHWVJGMLTNTNFD-RXFVIIJJSA-N
XLogP6.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.50
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (8S,9S,13S,14S,17S)-17-(3-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(17S)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6432311
13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 520471
(8'S,9'R,13'R,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 6569936
[(8S,9S,13S,14S,17S)-17-(4-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 174178372
(13S,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 16757679
(8S,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 15558445
(8R,9R,13S,14R,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6093253
(8R,9S,13R,14R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6994197
(8R,9S,13S,14S,17R)-13-methyl-17-[(Z)-prop-1-enyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10267543
bis((8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol);pentahydrate
CID 138394142
(8R,9S,13S,14S,17S)-17-(2-iodoethenyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 57136234
(8S,9R,13R,14S,17Z)-17-[(Z)-(3-fluorophenyl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11895813

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S,17S)-17-(3-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9S,13S,14S,17S)-17-(3-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (CID 174178293) is (8S,9S,13S,14S,17S)-17-(3-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S,9S,13S,14S,17S)-17-(3-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9S,13S,14S,17S)-17-(3-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@]2(C)c1cccc(F)c1.
What is the InChIKey of (8S,9S,13S,14S,17S)-17-(3-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is QHWVJGMLTNTNFD-RXFVIIJJSA-N. The full InChI is InChI=1S/C25H29FO/c1-24(17-4-3-5-18(26)15-17)13-11-23-22-8-6-16-14-19(27)7-9-20(16)21(22)10-12-25(23,24)2/h3-5,7,9,14-15,21-23,27H,6,8,10-13H2,1-2H3/t21-,22-,23+,24-,25+/m1/s1.
What are the key properties of (8S,9S,13S,14S,17S)-17-(3-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
(8S,9S,13S,14S,17S)-17-(3-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 364.50 g/mol, XLogP of 6.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S,17S)-17-(3-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 174178293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).