[(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

C23H31FO4 — CID 87752199

IUPAC[(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
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3[C@@H](OC(C)=O)CC4=C(F)[C@H](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-/m0/s1
InChIKeyMXSFHQHWZTYYKH-FXVQMTTMSA-N
MW390.50 g/mol
LogP3.51
Rot. Bonds1

About [(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

[(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 (PubChem CID 87752199) has the molecular formula C23H31FO4 and a molecular weight of 390.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87752199
Molecular FormulaC23H31FO4
Molecular Weight390.50 g/mol
Exact Mass390.22
IUPAC Name[(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
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3[C@@H](OC(C)=O)CC4=C(F)[C@H](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-/m0/s1
InChIKeyMXSFHQHWZTYYKH-FXVQMTTMSA-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 [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C#C[C@]1(O)CC[C@H]2[C@@H]3[C@@H](OC(C)=O)CC4=C(F)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is MXSFHQHWZTYYKH-FXVQMTTMSA-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-/m0/s1.
What are the key properties of [(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?
[(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 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 [(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 is sourced from PubChem (CID 87752199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).