[(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

C23H31FO4 — CID 87752206

IUPAC[(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
SMILESC#CC1(O)CC[C@H]2[C@@H]3C(OC(C)=O)CC4=C(F)C(O)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C23H31FO4/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/h1,14-15,17-19,26-27H,6-12H2,2-4H3/t14-,15+,17?,18?,19-,21-,22+,23?/m1/s1
InChIKeyMXSFHQHWZTYYKH-AEGXHHRISA-N
MW390.50 g/mol
LogP3.51
Rot. Bonds1

About [(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

[(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 (PubChem CID 87752206) has the molecular formula C23H31FO4 and a molecular weight of 390.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87752206
Molecular FormulaC23H31FO4
Molecular Weight390.50 g/mol
Exact Mass390.22
IUPAC Name[(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
SMILESC#CC1(O)CC[C@H]2[C@@H]3C(OC(C)=O)CC4=C(F)C(O)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C23H31FO4/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/h1,14-15,17-19,26-27H,6-12H2,2-4H3/t14-,15+,17?,18?,19-,21-,22+,23?/m1/s1
InChIKeyMXSFHQHWZTYYKH-AEGXHHRISA-N
XLogP3.51
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
[(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
(7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18595696
[(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
(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
(8R,9S,10R,13S,14S,17R)-4-chloro-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 15485743
[(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
(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
(7R,17R)-17-ethynyl-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 170257441
(3S,8R,9S,10S,13R,14R,17S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867745

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C#CC1(O)CC[C@H]2[C@@H]3C(OC(C)=O)CC4=C(F)C(O)CC[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is MXSFHQHWZTYYKH-AEGXHHRISA-N. The full InChI is InChI=1S/C23H31FO4/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/h1,14-15,17-19,26-27H,6-12H2,2-4H3/t14-,15+,17?,18?,19-,21-,22+,23?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 390.50 g/mol, XLogP of 3.51, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 87752206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).