[(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3-fluoro-5-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

C23H31FO4 — CID 22296707

IUPAC[(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3-fluoro-5-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESC#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CC(=O)C4(O)C[C@@H](F)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H31FO4/c1-5-22(28-14(2)25)11-8-17-16-12-19(26)23(27)13-15(24)6-9-21(23,4)18(16)7-10-20(17,22)3/h1,15-18,27H,6-13H2,2-4H3/t15-,16-,17-,18-,20-,21+,22-,23?/m0/s1
InChIKeyHQBORZKOJRRGOX-YZDDUPOYSA-N
MW390.50 g/mol
LogP3.60
Rot. Bonds1

About [(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3-fluoro-5-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

[(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3-fluoro-5-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 22296707) has the molecular formula C23H31FO4 and a molecular weight of 390.50 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3-fluoro-5-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3-fluoro-5-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID22296707
Molecular FormulaC23H31FO4
Molecular Weight390.50 g/mol
Exact Mass390.22
IUPAC Name[(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3-fluoro-5-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESC#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CC(=O)C4(O)C[C@@H](F)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H31FO4/c1-5-22(28-14(2)25)11-8-17-16-12-19(26)23(27)13-15(24)6-9-21(23,4)18(16)7-10-20(17,22)3/h1,15-18,27H,6-13H2,2-4H3/t15-,16-,17-,18-,20-,21+,22-,23?/m0/s1
InChIKeyHQBORZKOJRRGOX-YZDDUPOYSA-N
XLogP3.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3-fluoro-5-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(6S,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 165354000
[(6S,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 71748799
[(8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 169441516
[(8R,9S,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 102058630
[(5R,8S,9S,10R,13S,14S)-17-acetyl-5-hydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 102585181
[(5S,17R)-17-acetyloxy-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45043762
[(8R,9R,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 7076037
[(2S,3R,7R,8R,9S,10R,13S,14S,17R)-17-acetyloxy-17-ethynyl-2,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 87752409
(17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate
CID 3716908
[(8S,9R,11S,13R,14R,17R)-17-acetyloxy-17-ethynyl-11-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 129425026
(3S,5R,8S,9R,10R,13S,14S)-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 11877540
[(10S,13S)-3-cyclopentyloxy-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 50986309

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3-fluoro-5-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3-fluoro-5-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 22296707) is [(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3-fluoro-5-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3-fluoro-5-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3-fluoro-5-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CC(=O)C4(O)C[C@@H](F)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3-fluoro-5-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is HQBORZKOJRRGOX-YZDDUPOYSA-N. The full InChI is InChI=1S/C23H31FO4/c1-5-22(28-14(2)25)11-8-17-16-12-19(26)23(27)13-15(24)6-9-21(23,4)18(16)7-10-20(17,22)3/h1,15-18,27H,6-13H2,2-4H3/t15-,16-,17-,18-,20-,21+,22-,23?/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3-fluoro-5-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3-fluoro-5-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 390.50 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3-fluoro-5-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 22296707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).