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

C23H33FO5 — CID 117066148

IUPAC[(5R,17R)-17-acetyl-6-fluoro-5-hydroxy-10,13-dimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CCC2C3CC(F)[C@@]4(O)CC(=O)CCC4(C)C3CCC21C
InChIInChI=1S/C23H33FO5/c1-13(25)23(29-14(2)26)10-7-18-16-11-19(24)22(28)12-15(27)5-8-20(22,3)17(16)6-9-21(18,23)4/h16-19,28H,5-12H2,1-4H3/t16?,17?,18?,19?,20?,21?,22-,23-/m0/s1
InChIKeySZTAYWGUFKACAE-GRNHBQNCSA-N
MW408.51 g/mol
LogP3.55
Rot. Bonds2

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

[(5R,17R)-17-acetyl-6-fluoro-5-hydroxy-10,13-dimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 117066148) has the molecular formula C23H33FO5 and a molecular weight of 408.51 g/mol. Its IUPAC name is [(5R,17R)-17-acetyl-6-fluoro-5-hydroxy-10,13-dimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(5R,17R)-17-acetyl-6-fluoro-5-hydroxy-10,13-dimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID117066148
Molecular FormulaC23H33FO5
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name[(5R,17R)-17-acetyl-6-fluoro-5-hydroxy-10,13-dimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CCC2C3CC(F)[C@@]4(O)CC(=O)CCC4(C)C3CCC21C
InChIInChI=1S/C23H33FO5/c1-13(25)23(29-14(2)26)10-7-18-16-11-19(24)22(28)12-15(27)5-8-20(22,3)17(16)6-9-21(18,23)4/h16-19,28H,5-12H2,1-4H3/t16?,17?,18?,19?,20?,21?,22-,23-/m0/s1
InChIKeySZTAYWGUFKACAE-GRNHBQNCSA-N
XLogP3.55
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(6R,8R,9S,10R,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970099
[(6S,8S,9R,10R,13S,14R,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 42052062
[(8R,9S,10R,13S,14S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970124
[(6R,8R,9R,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 941451
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-(methoxymethyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 91607551
(5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-6-fluoro-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-dione
CID 154311773
[(10R,13S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 25154465
[(6R,8R,9R,10R,13S,14R,17R)-17-acetyl-6-hydroxy-6,10,13-trimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124514831
[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11875277
[(8S,9R,10R,13S,14R,17S)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7001304
[(1S,2R,5R,7R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate
CID 99578133
[(3Z,5S,6S,8R,9S,10S,13S,14S,17R)-17-acetyl-3-methoxyimino-6,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 20845795

Frequently Asked Questions

What is the IUPAC name of [(5R,17R)-17-acetyl-6-fluoro-5-hydroxy-10,13-dimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(5R,17R)-17-acetyl-6-fluoro-5-hydroxy-10,13-dimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 117066148) is [(5R,17R)-17-acetyl-6-fluoro-5-hydroxy-10,13-dimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(5R,17R)-17-acetyl-6-fluoro-5-hydroxy-10,13-dimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(5R,17R)-17-acetyl-6-fluoro-5-hydroxy-10,13-dimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@]1(C(C)=O)CCC2C3CC(F)[C@@]4(O)CC(=O)CCC4(C)C3CCC21C.
What is the InChIKey of [(5R,17R)-17-acetyl-6-fluoro-5-hydroxy-10,13-dimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is SZTAYWGUFKACAE-GRNHBQNCSA-N. The full InChI is InChI=1S/C23H33FO5/c1-13(25)23(29-14(2)26)10-7-18-16-11-19(24)22(28)12-15(27)5-8-20(22,3)17(16)6-9-21(18,23)4/h16-19,28H,5-12H2,1-4H3/t16?,17?,18?,19?,20?,21?,22-,23-/m0/s1.
What are the key properties of [(5R,17R)-17-acetyl-6-fluoro-5-hydroxy-10,13-dimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(5R,17R)-17-acetyl-6-fluoro-5-hydroxy-10,13-dimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 408.51 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,17R)-17-acetyl-6-fluoro-5-hydroxy-10,13-dimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 117066148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).