17-(1-fluoro-2-hydroxyethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C22H31FO2 — CID 72585633

IUPAC17-(1-fluoro-2-hydroxyethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC1=C2CCC3C4CCC(=C(F)CO)C4(C)CCC3C2(C)CCC1=O
InChIInChI=1S/C22H31FO2/c1-13-15-5-4-14-16-6-7-18(19(23)12-24)22(16,3)10-8-17(14)21(15,2)11-9-20(13)25/h14,16-17,24H,4-12H2,1-3H3
InChIKeyOJKJKHFKWSLRDB-UHFFFAOYSA-N
MW346.49 g/mol
LogP5.12
Rot. Bonds1

About 17-(1-fluoro-2-hydroxyethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

17-(1-fluoro-2-hydroxyethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 72585633) has the molecular formula C22H31FO2 and a molecular weight of 346.49 g/mol. Its IUPAC name is 17-(1-fluoro-2-hydroxyethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name17-(1-fluoro-2-hydroxyethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID72585633
Molecular FormulaC22H31FO2
Molecular Weight346.49 g/mol
Exact Mass346.23
IUPAC Name17-(1-fluoro-2-hydroxyethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC1=C2CCC3C4CCC(=C(F)CO)C4(C)CCC3C2(C)CCC1=O
InChIInChI=1S/C22H31FO2/c1-13-15-5-4-14-16-6-7-18(19(23)12-24)22(16,3)10-8-17(14)21(15,2)11-9-20(13)25/h14,16-17,24H,4-12H2,1-3H3
InChIKeyOJKJKHFKWSLRDB-UHFFFAOYSA-N
XLogP5.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.49
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 17-(1-fluoro-2-hydroxyethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(10R,13S)-17-(1-fluoroethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91022633
acetic acid;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-4,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 86734746
ethyl 2-[(8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate
CID 70178305
[(8R,9S,10R,13S,14S,17S)-4,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22792470
(8S,9S,10R,13R,14S)-4,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 152780151
(8R,9R,10R,13S,14R,17S)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125032210
(8S,9S,10R,13S,14S,17S)-4-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54106467
[(8R,9R,10S,13S,14S)-4,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl propanoate
CID 70618295
(3aS,3bR,9aR,9bS,11aS)-6-amino-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one
CID 54226140
(4aR)-5-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 142265754
(8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 15291378
(8R,9S,10R,13S,14S,17S)-4-ethyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68730646

Frequently Asked Questions

What is the IUPAC name of 17-(1-fluoro-2-hydroxyethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of 17-(1-fluoro-2-hydroxyethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 72585633) is 17-(1-fluoro-2-hydroxyethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 17-(1-fluoro-2-hydroxyethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for 17-(1-fluoro-2-hydroxyethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC1=C2CCC3C4CCC(=C(F)CO)C4(C)CCC3C2(C)CCC1=O.
What is the InChIKey of 17-(1-fluoro-2-hydroxyethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is OJKJKHFKWSLRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FO2/c1-13-15-5-4-14-16-6-7-18(19(23)12-24)22(16,3)10-8-17(14)21(15,2)11-9-20(13)25/h14,16-17,24H,4-12H2,1-3H3.
What are the key properties of 17-(1-fluoro-2-hydroxyethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
17-(1-fluoro-2-hydroxyethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 346.49 g/mol, XLogP of 5.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(1-fluoro-2-hydroxyethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 72585633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).