(8R,9S,10R,13S,14S,17S)-2-fluoro-17-(1-hydroxyethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C20H29FO2 — CID 70220681

IUPAC(8R,9S,10R,13S,14S,17S)-2-fluoro-17-(1-hydroxyethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(F)C[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C20H29FO2/c1-11(22)16-5-6-17-14-4-3-12-9-19(23)18(21)10-15(12)13(14)7-8-20(16,17)2/h9,11,13-18,22H,3-8,10H2,1-2H3/t11?,13-,14+,15-,16+,17-,18?,20+/m0/s1
InChIKeyZHNAHDZLNJZFJK-JTPUNJKGSA-N
MW320.45 g/mol
LogP4.07
Rot. Bonds1

About (8R,9S,10R,13S,14S,17S)-2-fluoro-17-(1-hydroxyethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S,17S)-2-fluoro-17-(1-hydroxyethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 70220681) has the molecular formula C20H29FO2 and a molecular weight of 320.45 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-2-fluoro-17-(1-hydroxyethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17S)-2-fluoro-17-(1-hydroxyethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID70220681
Molecular FormulaC20H29FO2
Molecular Weight320.45 g/mol
Exact Mass320.22
IUPAC Name(8R,9S,10R,13S,14S,17S)-2-fluoro-17-(1-hydroxyethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(F)C[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C20H29FO2/c1-11(22)16-5-6-17-14-4-3-12-9-19(23)18(21)10-15(12)13(14)7-8-20(16,17)2/h9,11,13-18,22H,3-8,10H2,1-2H3/t11?,13-,14+,15-,16+,17-,18?,20+/m0/s1
InChIKeyZHNAHDZLNJZFJK-JTPUNJKGSA-N
XLogP4.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8R,9S,10R,13S,14S,17S)-2-fluoro-17-(1-hydroxyethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,17S)-17-(1-chloroethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 20759260
(2R)-17-hydroxy-2,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14170
(8R,9S,10R,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 45376132
(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54288856
(8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11890488
(3aS,3bR,5aS,6S,8aS,8bR)-6-[(1R)-1-hydroxyethyl]-3a,5a-dimethyl-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e]inden-2-one
CID 98568450
(3aR,3bS,5aS,8aS,8bS)-6-[(1R)-1-hydroxyethyl]-3a,5a-dimethyl-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e]inden-2-one
CID 50990736
[(2R,8R,9S,10R,13S,14R,17R)-2-acetyloxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 125031117
1-(1-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 21470059
(8R,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11875292
(8R,9S,10R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7048586
ethane;17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026706

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17S)-2-fluoro-17-(1-hydroxyethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S,17S)-2-fluoro-17-(1-hydroxyethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 70220681) is (8R,9S,10R,13S,14S,17S)-2-fluoro-17-(1-hydroxyethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17S)-2-fluoro-17-(1-hydroxyethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17S)-2-fluoro-17-(1-hydroxyethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is CC(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(F)C[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of (8R,9S,10R,13S,14S,17S)-2-fluoro-17-(1-hydroxyethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is ZHNAHDZLNJZFJK-JTPUNJKGSA-N. The full InChI is InChI=1S/C20H29FO2/c1-11(22)16-5-6-17-14-4-3-12-9-19(23)18(21)10-15(12)13(14)7-8-20(16,17)2/h9,11,13-18,22H,3-8,10H2,1-2H3/t11?,13-,14+,15-,16+,17-,18?,20+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17S)-2-fluoro-17-(1-hydroxyethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S,17S)-2-fluoro-17-(1-hydroxyethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 320.45 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17S)-2-fluoro-17-(1-hydroxyethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70220681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).