2-[(8R,9S,10R,13S,14S,17S)-6,6-difluoro-17-hydroxy-10,13-dimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate

C23H32F2O4 — CID 154161292

IUPAC2-[(8R,9S,10R,13S,14S,17S)-6,6-difluoro-17-hydroxy-10,13-dimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate
SMILESCC(=O)OCC[C@@]1(O)CC[C@H]2[C@@H]3CC(F)(F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H32F2O4/c1-14(26)29-11-10-22(28)9-6-18-16-13-23(24,25)19-12-15(27)4-7-20(19,2)17(16)5-8-21(18,22)3/h12,16-18,28H,4-11,13H2,1-3H3/t16-,17+,18+,20-,21+,22+/m1/s1
InChIKeyGZHAIVPCIUYJBA-NWUMPJBXSA-N
MW410.50 g/mol
LogP4.45
Rot. Bonds3

About 2-[(8R,9S,10R,13S,14S,17S)-6,6-difluoro-17-hydroxy-10,13-dimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate

2-[(8R,9S,10R,13S,14S,17S)-6,6-difluoro-17-hydroxy-10,13-dimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate (PubChem CID 154161292) has the molecular formula C23H32F2O4 and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[(8R,9S,10R,13S,14S,17S)-6,6-difluoro-17-hydroxy-10,13-dimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(8R,9S,10R,13S,14S,17S)-6,6-difluoro-17-hydroxy-10,13-dimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate
PubChem CID154161292
Molecular FormulaC23H32F2O4
Molecular Weight410.50 g/mol
Exact Mass410.23
IUPAC Name2-[(8R,9S,10R,13S,14S,17S)-6,6-difluoro-17-hydroxy-10,13-dimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate
SMILESCC(=O)OCC[C@@]1(O)CC[C@H]2[C@@H]3CC(F)(F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H32F2O4/c1-14(26)29-11-10-22(28)9-6-18-16-13-23(24,25)19-12-15(27)4-7-20(19,2)17(16)5-8-21(18,22)3/h12,16-18,28H,4-11,13H2,1-3H3/t16-,17+,18+,20-,21+,22+/m1/s1
InChIKeyGZHAIVPCIUYJBA-NWUMPJBXSA-N
XLogP4.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(8R,9S,10R,13S,14S,17S)-6,6-difluoro-17-hydroxy-10,13-dimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate with MolForge

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Related Compounds

(8R,9S,10R,13S,14S)-6,6,17,17-tetrafluoro-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 154141174
(8R,9S,10R,13S,14S,16R,17R)-6,6-difluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 154278585
[(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
methyl 3-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 57181900
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 172874037
17-hydroxy-17-(2-hydroxyethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53461854
methyl 2-[(8R,9S,10R,13S,14S,17R)-17-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 70368355
(8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(4-iodobutyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18396884
[2-[(8S,9R,10R,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124896985
3-[(6R,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 70617841
2-[(10R,17S)-17-acetyloxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl acetate
CID 143074467
[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70519298

Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9S,10R,13S,14S,17S)-6,6-difluoro-17-hydroxy-10,13-dimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate?
The IUPAC name of 2-[(8R,9S,10R,13S,14S,17S)-6,6-difluoro-17-hydroxy-10,13-dimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate (CID 154161292) is 2-[(8R,9S,10R,13S,14S,17S)-6,6-difluoro-17-hydroxy-10,13-dimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate.
What is the SMILES notation for 2-[(8R,9S,10R,13S,14S,17S)-6,6-difluoro-17-hydroxy-10,13-dimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate?
The canonical SMILES for 2-[(8R,9S,10R,13S,14S,17S)-6,6-difluoro-17-hydroxy-10,13-dimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate is CC(=O)OCC[C@@]1(O)CC[C@H]2[C@@H]3CC(F)(F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 2-[(8R,9S,10R,13S,14S,17S)-6,6-difluoro-17-hydroxy-10,13-dimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate?
The InChIKey is GZHAIVPCIUYJBA-NWUMPJBXSA-N. The full InChI is InChI=1S/C23H32F2O4/c1-14(26)29-11-10-22(28)9-6-18-16-13-23(24,25)19-12-15(27)4-7-20(19,2)17(16)5-8-21(18,22)3/h12,16-18,28H,4-11,13H2,1-3H3/t16-,17+,18+,20-,21+,22+/m1/s1.
What are the key properties of 2-[(8R,9S,10R,13S,14S,17S)-6,6-difluoro-17-hydroxy-10,13-dimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate?
2-[(8R,9S,10R,13S,14S,17S)-6,6-difluoro-17-hydroxy-10,13-dimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate has a molecular weight of 410.50 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,9S,10R,13S,14S,17S)-6,6-difluoro-17-hydroxy-10,13-dimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate is sourced from PubChem (CID 154161292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).