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

C23H33FO4 — CID 87751914

IUPAC[(3R,4R,7S,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3[C@@H](OC(C)=O)CC4[C@@H](F)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H33FO4/c1-5-23(27)11-7-15-19-14(6-10-22(15,23)4)21(3)9-8-17(26)20(24)16(21)12-18(19)28-13(2)25/h1,14-20,26-27H,6-12H2,2-4H3/t14-,15-,16?,17+,18-,19+,20+,21+,22-,23-/m0/s1
InChIKeyZOFPYXFYXCFESR-HAXUPKAPSA-N
MW392.51 g/mol
LogP3.24
Rot. Bonds1

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

[(3R,4R,7S,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 87751914) has the molecular formula C23H33FO4 and a molecular weight of 392.51 g/mol. Its IUPAC name is [(3R,4R,7S,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,7S,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate
PubChem CID87751914
Molecular FormulaC23H33FO4
Molecular Weight392.51 g/mol
Exact Mass392.24
IUPAC Name[(3R,4R,7S,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3[C@@H](OC(C)=O)CC4[C@@H](F)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H33FO4/c1-5-23(27)11-7-15-19-14(6-10-22(15,23)4)21(3)9-8-17(26)20(24)16(21)12-18(19)28-13(2)25/h1,14-20,26-27H,6-12H2,2-4H3/t14-,15-,16?,17+,18-,19+,20+,21+,22-,23-/m0/s1
InChIKeyZOFPYXFYXCFESR-HAXUPKAPSA-N
XLogP3.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(3R,4R,7S,8R,9S,10R,13S,14S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,4,7,17-tetrol
CID 87752129
[(3R,7S,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-3,17-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 87752199
[(8R,9R,10R,13S,14S)-17-ethynyl-4-fluoro-3,17-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 87752206
[(3R,5S,8S,9R,10S,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124767862
[(3S,7S,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-7,17-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 87753000
(8R,9R,10R,13S,14S)-17-ethynyl-3,7,17-trihydroxy-10,13-dimethyl-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-4-one
CID 91426075
(3S,5S,7S,8R,9S,10S,13S,14S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,7,17-triol
CID 87752246
[(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 90709343
[(3R,8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99565800
(3R,4R,7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol
CID 87751568
(6,7,17-trihydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 118691093
[(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-7,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90899832

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,7S,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate?
The IUPAC name of [(3R,4R,7S,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate (CID 87751914) is [(3R,4R,7S,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate.
What is the SMILES notation for [(3R,4R,7S,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate?
The canonical SMILES for [(3R,4R,7S,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate is C#C[C@]1(O)CC[C@H]2[C@@H]3[C@@H](OC(C)=O)CC4[C@@H](F)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(3R,4R,7S,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate?
The InChIKey is ZOFPYXFYXCFESR-HAXUPKAPSA-N. The full InChI is InChI=1S/C23H33FO4/c1-5-23(27)11-7-15-19-14(6-10-22(15,23)4)21(3)9-8-17(26)20(24)16(21)12-18(19)28-13(2)25/h1,14-20,26-27H,6-12H2,2-4H3/t14-,15-,16?,17+,18-,19+,20+,21+,22-,23-/m0/s1.
What are the key properties of [(3R,4R,7S,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate?
[(3R,4R,7S,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 392.51 g/mol, XLogP of 3.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,7S,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 87751914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).