[(8S,9S,10R,13S,14S,16S,17R)-1,2-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate

C26H34F2O6 — CID 70519941

IUPAC[(8S,9S,10R,13S,14S,16S,17R)-1,2-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
SMILESCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C(F)=C(F)[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C26H34F2O6/c1-5-6-20(33)34-26(19(32)12-29)13(2)9-16-15-8-7-14-10-17(30)22(27)23(28)25(14,4)21(15)18(31)11-24(16,26)3/h10,13,15-16,18,21,29,31H,5-9,11-12H2,1-4H3/t13-,15-,16-,18?,21+,24-,25-,26-/m0/s1
InChIKeyGYZNDOVETZEVDY-WGEBSFGLSA-N
MW480.55 g/mol
LogP3.75
Rot. Bonds5

About [(8S,9S,10R,13S,14S,16S,17R)-1,2-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate

[(8S,9S,10R,13S,14S,16S,17R)-1,2-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate (PubChem CID 70519941) has the molecular formula C26H34F2O6 and a molecular weight of 480.55 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S,16S,17R)-1,2-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate.

Molecular Properties

Compound Name[(8S,9S,10R,13S,14S,16S,17R)-1,2-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
PubChem CID70519941
Molecular FormulaC26H34F2O6
Molecular Weight480.55 g/mol
Exact Mass480.23
IUPAC Name[(8S,9S,10R,13S,14S,16S,17R)-1,2-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
SMILESCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C(F)=C(F)[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C26H34F2O6/c1-5-6-20(33)34-26(19(32)12-29)13(2)9-16-15-8-7-14-10-17(30)22(27)23(28)25(14,4)21(15)18(31)11-24(16,26)3/h10,13,15-16,18,21,29,31H,5-9,11-12H2,1-4H3/t13-,15-,16-,18?,21+,24-,25-,26-/m0/s1
InChIKeyGYZNDOVETZEVDY-WGEBSFGLSA-N
XLogP3.75
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze [(8S,9S,10R,13S,14S,16S,17R)-1,2-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,16S,17R)-1,2-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22821923
(8S,9S,10R,13S,14S,17R)-1,2-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 18601895
(8S,9S,10R,11S,13S,14S,16R,17R)-17-(2-cyclopentylacetyl)oxy-1,2-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67426536
[(6S,8S,9S,10R,13S,14S,16S,17R)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 22821919
[(6S,8S,9S,10R,11S,13S,14S,16R,17S)-4,6-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate
CID 70560968
[(16R,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
CID 143936682
[(8S,9R,10S,11S,13S,14R,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 125181195
[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-7-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 22802000
[(8S,9S,10R,11S,13S,14S,16R,17S)-1,2-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 67134090
[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-7-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 22805977
[2-[(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70503996
[(8S,9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 76973521

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S,16S,17R)-1,2-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate?
The IUPAC name of [(8S,9S,10R,13S,14S,16S,17R)-1,2-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate (CID 70519941) is [(8S,9S,10R,13S,14S,16S,17R)-1,2-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate.
What is the SMILES notation for [(8S,9S,10R,13S,14S,16S,17R)-1,2-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate?
The canonical SMILES for [(8S,9S,10R,13S,14S,16S,17R)-1,2-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate is CCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C(F)=C(F)[C@]4(C)[C@H]3C(O)C[C@@]21C.
What is the InChIKey of [(8S,9S,10R,13S,14S,16S,17R)-1,2-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate?
The InChIKey is GYZNDOVETZEVDY-WGEBSFGLSA-N. The full InChI is InChI=1S/C26H34F2O6/c1-5-6-20(33)34-26(19(32)12-29)13(2)9-16-15-8-7-14-10-17(30)22(27)23(28)25(14,4)21(15)18(31)11-24(16,26)3/h10,13,15-16,18,21,29,31H,5-9,11-12H2,1-4H3/t13-,15-,16-,18?,21+,24-,25-,26-/m0/s1.
What are the key properties of [(8S,9S,10R,13S,14S,16S,17R)-1,2-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate?
[(8S,9S,10R,13S,14S,16S,17R)-1,2-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate has a molecular weight of 480.55 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13S,14S,16S,17R)-1,2-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate is sourced from PubChem (CID 70519941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).