(9S,10R,13S,14R)-17-amino-16-fluoro-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,7-triol

C19H28FNO3 — CID 66708650

IUPAC(9S,10R,13S,14R)-17-amino-16-fluoro-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,7-triol
SMILESC[C@]12CC(O)C(O)CC1=CC(O)=C1[C@H]2CC[C@]2(C)C(N)C(F)C[C@@H]12
InChIInChI=1S/C19H28FNO3/c1-18-4-3-10-16(11(18)7-12(20)17(18)21)14(23)6-9-5-13(22)15(24)8-19(9,10)2/h6,10-13,15,17,22-24H,3-5,7-8,21H2,1-2H3/t10-,11+,12?,13?,15?,17?,18+,19+/m1/s1
InChIKeyJDIGNENCWFGUQZ-IUXHJOJGSA-N
MW337.44 g/mol
LogP2.36
Rot. Bonds

About (9S,10R,13S,14R)-17-amino-16-fluoro-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,7-triol

(9S,10R,13S,14R)-17-amino-16-fluoro-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,7-triol (PubChem CID 66708650) has the molecular formula C19H28FNO3 and a molecular weight of 337.44 g/mol. Its IUPAC name is (9S,10R,13S,14R)-17-amino-16-fluoro-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,7-triol.

Molecular Properties

Compound Name(9S,10R,13S,14R)-17-amino-16-fluoro-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,7-triol
PubChem CID66708650
Molecular FormulaC19H28FNO3
Molecular Weight337.44 g/mol
Exact Mass337.21
IUPAC Name(9S,10R,13S,14R)-17-amino-16-fluoro-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,7-triol
SMILESC[C@]12CC(O)C(O)CC1=CC(O)=C1[C@H]2CC[C@]2(C)C(N)C(F)C[C@@H]12
InChIInChI=1S/C19H28FNO3/c1-18-4-3-10-16(11(18)7-12(20)17(18)21)14(23)6-9-5-13(22)15(24)8-19(9,10)2/h6,10-13,15,17,22-24H,3-5,7-8,21H2,1-2H3/t10-,11+,12?,13?,15?,17?,18+,19+/m1/s1
InChIKeyJDIGNENCWFGUQZ-IUXHJOJGSA-N
XLogP2.36
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (9S,10R,13S,14R)-17-amino-16-fluoro-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,7-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9S,10R,13S,14R)-17-amino-16-fluoro-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,7-triol?
The IUPAC name of (9S,10R,13S,14R)-17-amino-16-fluoro-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,7-triol (CID 66708650) is (9S,10R,13S,14R)-17-amino-16-fluoro-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,7-triol.
What is the SMILES notation for (9S,10R,13S,14R)-17-amino-16-fluoro-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,7-triol?
The canonical SMILES for (9S,10R,13S,14R)-17-amino-16-fluoro-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,7-triol is C[C@]12CC(O)C(O)CC1=CC(O)=C1[C@H]2CC[C@]2(C)C(N)C(F)C[C@@H]12.
What is the InChIKey of (9S,10R,13S,14R)-17-amino-16-fluoro-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,7-triol?
The InChIKey is JDIGNENCWFGUQZ-IUXHJOJGSA-N. The full InChI is InChI=1S/C19H28FNO3/c1-18-4-3-10-16(11(18)7-12(20)17(18)21)14(23)6-9-5-13(22)15(24)8-19(9,10)2/h6,10-13,15,17,22-24H,3-5,7-8,21H2,1-2H3/t10-,11+,12?,13?,15?,17?,18+,19+/m1/s1.
What are the key properties of (9S,10R,13S,14R)-17-amino-16-fluoro-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,7-triol?
(9S,10R,13S,14R)-17-amino-16-fluoro-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,7-triol has a molecular weight of 337.44 g/mol, XLogP of 2.36, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R,13S,14R)-17-amino-16-fluoro-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,7-triol is sourced from PubChem (CID 66708650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).