(8S,9S,10R,13S,14S)-17-amino-9-fluoro-16-hydroxy-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one

C19H28FNO2 — CID 91181037

IUPAC(8S,9S,10R,13S,14S)-17-amino-9-fluoro-16-hydroxy-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)CC1CC[C@H]1[C@@H]3CC(O)C(N)[C@@]3(C)CC[C@]12F
InChIInChI=1S/C19H28FNO2/c1-17-7-8-19(20)13(14(17)10-15(23)16(17)21)4-3-11-9-12(22)5-6-18(11,19)2/h5-6,11,13-16,23H,3-4,7-10,21H2,1-2H3/t11?,13-,14-,15?,16?,17-,18-,19-/m0/s1
InChIKeyVNRRHZMHKPUVMW-WVSXXGKISA-N
MW321.44 g/mol
LogP2.76
Rot. Bonds

About (8S,9S,10R,13S,14S)-17-amino-9-fluoro-16-hydroxy-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S)-17-amino-9-fluoro-16-hydroxy-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one (PubChem CID 91181037) has the molecular formula C19H28FNO2 and a molecular weight of 321.44 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-17-amino-9-fluoro-16-hydroxy-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-17-amino-9-fluoro-16-hydroxy-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one
PubChem CID91181037
Molecular FormulaC19H28FNO2
Molecular Weight321.44 g/mol
Exact Mass321.21
IUPAC Name(8S,9S,10R,13S,14S)-17-amino-9-fluoro-16-hydroxy-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)CC1CC[C@H]1[C@@H]3CC(O)C(N)[C@@]3(C)CC[C@]12F
InChIInChI=1S/C19H28FNO2/c1-17-7-8-19(20)13(14(17)10-15(23)16(17)21)4-3-11-9-12(22)5-6-18(11,19)2/h5-6,11,13-16,23H,3-4,7-10,21H2,1-2H3/t11?,13-,14-,15?,16?,17-,18-,19-/m0/s1
InChIKeyVNRRHZMHKPUVMW-WVSXXGKISA-N
XLogP2.76
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8S,9S,10R,13S,14S)-17-amino-9-fluoro-16-hydroxy-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(5R,8S,9R,10S,13S,14S,16R,17R)-17-amino-9-fluoro-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
CID 66709279
(5R,8S,9R,10S,13S,14S,16R,17R)-9-fluoro-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 66708454
(9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-5,6,7,8,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-3,11-dione
CID 163765874
(1R,2R,10S,11S,15R)-14-hydroxy-2,15-dimethyl-17-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-en-5-one
CID 90837583
17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 579094
(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22790888
9-hydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one
CID 163139889
[(5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] methyl carbonate
CID 11439411
(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22810102
(8R,9R,10R,13S,14S)-17-methoxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57106656
(8S,9S,10S,13S,14S)-9-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 66709124
[(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67559408

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-17-amino-9-fluoro-16-hydroxy-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13S,14S)-17-amino-9-fluoro-16-hydroxy-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one (CID 91181037) is (8S,9S,10R,13S,14S)-17-amino-9-fluoro-16-hydroxy-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S)-17-amino-9-fluoro-16-hydroxy-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S)-17-amino-9-fluoro-16-hydroxy-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one is C[C@]12C=CC(=O)CC1CC[C@H]1[C@@H]3CC(O)C(N)[C@@]3(C)CC[C@]12F.
What is the InChIKey of (8S,9S,10R,13S,14S)-17-amino-9-fluoro-16-hydroxy-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one?
The InChIKey is VNRRHZMHKPUVMW-WVSXXGKISA-N. The full InChI is InChI=1S/C19H28FNO2/c1-17-7-8-19(20)13(14(17)10-15(23)16(17)21)4-3-11-9-12(22)5-6-18(11,19)2/h5-6,11,13-16,23H,3-4,7-10,21H2,1-2H3/t11?,13-,14-,15?,16?,17-,18-,19-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-17-amino-9-fluoro-16-hydroxy-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14S)-17-amino-9-fluoro-16-hydroxy-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one has a molecular weight of 321.44 g/mol, XLogP of 2.76, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-17-amino-9-fluoro-16-hydroxy-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 91181037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).