(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

C22H30F2O4 — CID 154278585

IUPAC(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
SMILESC[C@@H]1C[C@H]2[C@@H]3CC(F)(F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C22H30F2O4/c1-12-8-16-14-10-21(23,24)17-9-13(26)4-6-19(17,2)15(14)5-7-20(16,3)22(12,28)18(27)11-25/h9,12,14-16,25,28H,4-8,10-11H2,1-3H3/t12-,14-,15+,16+,19-,20+,22+/m1/s1
InChIKeyWBHDCEOUMCUNAP-YPKCOBHESA-N
MW396.47 g/mol
LogP3.30
Rot. Bonds2

About (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

(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 (PubChem CID 154278585) has the molecular formula C22H30F2O4 and a molecular weight of 396.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154278585
Molecular FormulaC22H30F2O4
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name(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
SMILESC[C@@H]1C[C@H]2[C@@H]3CC(F)(F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C22H30F2O4/c1-12-8-16-14-10-21(23,24)17-9-13(26)4-6-19(17,2)15(14)5-7-20(16,3)22(12,28)18(27)11-25/h9,12,14-16,25,28H,4-8,10-11H2,1-3H3/t12-,14-,15+,16+,19-,20+,22+/m1/s1
InChIKeyWBHDCEOUMCUNAP-YPKCOBHESA-N
XLogP3.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 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
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
(6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-chloroacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 86738649
(6S,8R,9S,10R,13S,14S,16R,17S)-6-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 12850114
(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 22814328
1-[(3S,8R,9S,10R,13S,14S,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 165353238
4-[2-[(8R,9S,10R,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 15030684
(6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 22792532
(1S,2R,11S,12S,14R,15R,16S)-15-hydroxy-15-(2-hydroxyacetyl)-2,14,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one
CID 18719675
(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 22793387
(8R,10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53477676
11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane
CID 170794373

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C[C@H]2[C@@H]3CC(F)(F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(=O)CO.
What is the InChIKey of (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?
The InChIKey is WBHDCEOUMCUNAP-YPKCOBHESA-N. The full InChI is InChI=1S/C22H30F2O4/c1-12-8-16-14-10-21(23,24)17-9-13(26)4-6-19(17,2)15(14)5-7-20(16,3)22(12,28)18(27)11-25/h9,12,14-16,25,28H,4-8,10-11H2,1-3H3/t12-,14-,15+,16+,19-,20+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 396.47 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154278585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).