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

C20H30FNO3 — CID 66708361

IUPAC(9S,10R,13S,14S)-17-amino-16-fluoro-1,10,13-trimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,7,17-triol
SMILESCC1CC(O)CC2=CC(O)=C3[C@@H](CC[C@@]4(C)[C@H]3CC(F)C4(N)O)[C@]21C
InChIInChI=1S/C20H30FNO3/c1-10-6-12(23)7-11-8-15(24)17-13(19(10,11)3)4-5-18(2)14(17)9-16(21)20(18,22)25/h8,10,12-14,16,23-25H,4-7,9,22H2,1-3H3/t10?,12?,13-,14+,16?,18+,19+,20?/m1/s1
InChIKeyORPDJCMSUIKZPJ-VBNUSKCLSA-N
MW351.46 g/mol
LogP2.96
Rot. Bonds

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

(9S,10R,13S,14S)-17-amino-16-fluoro-1,10,13-trimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,7,17-triol (PubChem CID 66708361) has the molecular formula C20H30FNO3 and a molecular weight of 351.46 g/mol. Its IUPAC name is (9S,10R,13S,14S)-17-amino-16-fluoro-1,10,13-trimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,7,17-triol.

Molecular Properties

Compound Name(9S,10R,13S,14S)-17-amino-16-fluoro-1,10,13-trimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,7,17-triol
PubChem CID66708361
Molecular FormulaC20H30FNO3
Molecular Weight351.46 g/mol
Exact Mass351.22
IUPAC Name(9S,10R,13S,14S)-17-amino-16-fluoro-1,10,13-trimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,7,17-triol
SMILESCC1CC(O)CC2=CC(O)=C3[C@@H](CC[C@@]4(C)[C@H]3CC(F)C4(N)O)[C@]21C
InChIInChI=1S/C20H30FNO3/c1-10-6-12(23)7-11-8-15(24)17-13(19(10,11)3)4-5-18(2)14(17)9-16(21)20(18,22)25/h8,10,12-14,16,23-25H,4-7,9,22H2,1-3H3/t10?,12?,13-,14+,16?,18+,19+,20?/m1/s1
InChIKeyORPDJCMSUIKZPJ-VBNUSKCLSA-N
XLogP2.96
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

(1R,3S,8R,9S,10R,13S,14S,17S)-1,10,13,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70583854
(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
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
1-[(3R,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 99568427
1-[(3R,8R,9S,10R,13S,14S,16R,17S)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 99568425
[2-[(3S,8R,9R,10R,13S,14R,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-oxoethyl] acetate
CID 7091660
[2-[(3S,5R,6R,8R,9S,10R,13S,14S,16R,17R)-5-acetyloxy-6-fluoro-3,17-dihydroxy-10,13,16-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 134990780
(10R,13R,17S)-10,13,17-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 59966621
(8R,9R,10R,13S,14S)-3-hydroxy-1,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 57254931
(9S,10R,13S,14R)-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 66708951
(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

Frequently Asked Questions

What is the IUPAC name of (9S,10R,13S,14S)-17-amino-16-fluoro-1,10,13-trimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,7,17-triol?
The IUPAC name of (9S,10R,13S,14S)-17-amino-16-fluoro-1,10,13-trimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,7,17-triol (CID 66708361) is (9S,10R,13S,14S)-17-amino-16-fluoro-1,10,13-trimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,7,17-triol.
What is the SMILES notation for (9S,10R,13S,14S)-17-amino-16-fluoro-1,10,13-trimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,7,17-triol?
The canonical SMILES for (9S,10R,13S,14S)-17-amino-16-fluoro-1,10,13-trimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,7,17-triol is CC1CC(O)CC2=CC(O)=C3[C@@H](CC[C@@]4(C)[C@H]3CC(F)C4(N)O)[C@]21C.
What is the InChIKey of (9S,10R,13S,14S)-17-amino-16-fluoro-1,10,13-trimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,7,17-triol?
The InChIKey is ORPDJCMSUIKZPJ-VBNUSKCLSA-N. The full InChI is InChI=1S/C20H30FNO3/c1-10-6-12(23)7-11-8-15(24)17-13(19(10,11)3)4-5-18(2)14(17)9-16(21)20(18,22)25/h8,10,12-14,16,23-25H,4-7,9,22H2,1-3H3/t10?,12?,13-,14+,16?,18+,19+,20?/m1/s1.
What are the key properties of (9S,10R,13S,14S)-17-amino-16-fluoro-1,10,13-trimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,7,17-triol?
(9S,10R,13S,14S)-17-amino-16-fluoro-1,10,13-trimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,7,17-triol has a molecular weight of 351.46 g/mol, XLogP of 2.96, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R,13S,14S)-17-amino-16-fluoro-1,10,13-trimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,7,17-triol is sourced from PubChem (CID 66708361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).