[(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate

C23H31FO4 — CID 90793498

IUPAC[(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)OC1C[C@H]2[C@@H]3CCC4=C(C#CF)C(O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1O
InChIInChI=1S/C23H31FO4/c1-13(25)28-20-12-18-14-4-5-16-15(8-11-24)19(26)7-10-22(16,2)17(14)6-9-23(18,3)21(20)27/h14,17-21,26-27H,4-7,9-10,12H2,1-3H3/t14-,17-,18+,19?,20?,21?,22+,23+/m1/s1
InChIKeyDACHZWIGPGISDX-OIMGVSBSSA-N
MW390.50 g/mol
LogP3.51
Rot. Bonds1

About [(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate

[(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 90793498) has the molecular formula C23H31FO4 and a molecular weight of 390.50 g/mol. Its IUPAC name is [(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
PubChem CID90793498
Molecular FormulaC23H31FO4
Molecular Weight390.50 g/mol
Exact Mass390.22
IUPAC Name[(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)OC1C[C@H]2[C@@H]3CCC4=C(C#CF)C(O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1O
InChIInChI=1S/C23H31FO4/c1-13(25)28-20-12-18-14-4-5-16-15(8-11-24)19(26)7-10-22(16,2)17(14)6-9-23(18,3)21(20)27/h14,17-21,26-27H,4-7,9-10,12H2,1-3H3/t14-,17-,18+,19?,20?,21?,22+,23+/m1/s1
InChIKeyDACHZWIGPGISDX-OIMGVSBSSA-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)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate with MolForge

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Related Compounds

[(5R,8R,9S,10S,13S,14S,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 10592862
[(8S,9S,10S,13S,14S,16R,17R)-17-acetyloxy-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 15125814
[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,17-dioxo-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
CID 91450103
[(8S,9R,10R,13S,14R,17R)-4-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11911380
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 15871104
[(8R,9R,13S,14R,16R,17R)-3-acetyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 163003261
[(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
[(8R,9S,10R,13S,14S)-4-bromo-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22213182
[(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
[(2S,3S,5S,8R,9S,10S,13S,14S)-17-(cyanomethylidene)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 123354118
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
(8S,9S,10R,13S,14S,17R)-17-acetyl-16-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 148549931

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate (CID 90793498) is [(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate is CC(=O)OC1C[C@H]2[C@@H]3CCC4=C(C#CF)C(O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1O.
What is the InChIKey of [(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is DACHZWIGPGISDX-OIMGVSBSSA-N. The full InChI is InChI=1S/C23H31FO4/c1-13(25)28-20-12-18-14-4-5-16-15(8-11-24)19(26)7-10-22(16,2)17(14)6-9-23(18,3)21(20)27/h14,17-21,26-27H,4-7,9-10,12H2,1-3H3/t14-,17-,18+,19?,20?,21?,22+,23+/m1/s1.
What are the key properties of [(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?
[(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-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)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 90793498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).