(6R,8R,9S,10S,13S,14S)-4-amino-2-fluoro-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

C20H26FNO2 — CID 67733788

IUPAC(6R,8R,9S,10S,13S,14S)-4-amino-2-fluoro-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=C(F)C(=O)C(N)=C12
InChIInChI=1S/C20H26FNO2/c1-10-8-11-12-4-5-15(23)19(12,2)7-6-13(11)20(3)9-14(21)18(24)17(22)16(10)20/h9-13H,4-8,22H2,1-3H3/t10-,11+,12+,13+,19+,20-/m1/s1
InChIKeyURWQHIHGBBQZBU-CUJNFNGASA-N
MW331.43 g/mol
LogP3.69
Rot. Bonds

About (6R,8R,9S,10S,13S,14S)-4-amino-2-fluoro-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

(6R,8R,9S,10S,13S,14S)-4-amino-2-fluoro-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 67733788) has the molecular formula C20H26FNO2 and a molecular weight of 331.43 g/mol. Its IUPAC name is (6R,8R,9S,10S,13S,14S)-4-amino-2-fluoro-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(6R,8R,9S,10S,13S,14S)-4-amino-2-fluoro-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID67733788
Molecular FormulaC20H26FNO2
Molecular Weight331.43 g/mol
Exact Mass331.19
IUPAC Name(6R,8R,9S,10S,13S,14S)-4-amino-2-fluoro-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=C(F)C(=O)C(N)=C12
InChIInChI=1S/C20H26FNO2/c1-10-8-11-12-4-5-15(23)19(12,2)7-6-13(11)20(3)9-14(21)18(24)17(22)16(10)20/h9-13H,4-8,22H2,1-3H3/t10-,11+,12+,13+,19+,20-/m1/s1
InChIKeyURWQHIHGBBQZBU-CUJNFNGASA-N
XLogP3.69
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze (6R,8R,9S,10S,13S,14S)-4-amino-2-fluoro-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(8R,9S,10S,13S,14S)-4-amino-2-fluoro-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione;hydrochloride
CID 86749359
(8R,9R,10R,13S,14S)-4-methoxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70401979
(6S)-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23644982
(6R,8R,9S,10S,13S,14S)-6-bromo-6-(bromomethyl)-2-fluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57034467
(8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 67894315
(8R,9S,10R,13S,14S)-2-fluoro-4-imino-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57176600
N-[(1R,2S,10S,11S,14S,18S)-8-fluoro-10,14-dimethyl-7,15-dioxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-6-yl]acetamide
CID 22859495
(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 139664462
(6R,10S,13S)-6,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 10335801
(5S,6S,8R,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 54034869
(6R,8R,9S,13S,14S)-6,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 13058339
(5S,6S,8S,9R,10R,13S,14S)-6-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 125028015

Frequently Asked Questions

What is the IUPAC name of (6R,8R,9S,10S,13S,14S)-4-amino-2-fluoro-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (6R,8R,9S,10S,13S,14S)-4-amino-2-fluoro-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (CID 67733788) is (6R,8R,9S,10S,13S,14S)-4-amino-2-fluoro-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (6R,8R,9S,10S,13S,14S)-4-amino-2-fluoro-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (6R,8R,9S,10S,13S,14S)-4-amino-2-fluoro-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is C[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=C(F)C(=O)C(N)=C12.
What is the InChIKey of (6R,8R,9S,10S,13S,14S)-4-amino-2-fluoro-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is URWQHIHGBBQZBU-CUJNFNGASA-N. The full InChI is InChI=1S/C20H26FNO2/c1-10-8-11-12-4-5-15(23)19(12,2)7-6-13(11)20(3)9-14(21)18(24)17(22)16(10)20/h9-13H,4-8,22H2,1-3H3/t10-,11+,12+,13+,19+,20-/m1/s1.
What are the key properties of (6R,8R,9S,10S,13S,14S)-4-amino-2-fluoro-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
(6R,8R,9S,10S,13S,14S)-4-amino-2-fluoro-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 331.43 g/mol, XLogP of 3.69, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R,9S,10S,13S,14S)-4-amino-2-fluoro-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 67733788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).