(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

C19H22FNO2 — CID 54090695

IUPAC(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
SMILESC[C@]12C=C(F)C(=O)C(N)=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H22FNO2/c1-18-8-7-12-10(11(18)5-6-15(18)22)3-4-13-16(21)17(23)14(20)9-19(12,13)2/h3-4,9-12H,5-8,21H2,1-2H3/t10-,11-,12-,18-,19+/m0/s1
InChIKeyMTPYNCIHUMKJFJ-RUVCREKUSA-N
MW315.39 g/mol
LogP3.22
Rot. Bonds

About (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

(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 (PubChem CID 54090695) has the molecular formula C19H22FNO2 and a molecular weight of 315.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54090695
Molecular FormulaC19H22FNO2
Molecular Weight315.39 g/mol
Exact Mass315.16
IUPAC Name(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
SMILESC[C@]12C=C(F)C(=O)C(N)=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H22FNO2/c1-18-8-7-12-10(11(18)5-6-15(18)22)3-4-13-16(21)17(23)14(20)9-19(12,13)2/h3-4,9-12H,5-8,21H2,1-2H3/t10-,11-,12-,18-,19+/m0/s1
InChIKeyMTPYNCIHUMKJFJ-RUVCREKUSA-N
XLogP3.22
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 54090695) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C=C(F)C(=O)C(N)=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is MTPYNCIHUMKJFJ-RUVCREKUSA-N. The full InChI is InChI=1S/C19H22FNO2/c1-18-8-7-12-10(11(18)5-6-15(18)22)3-4-13-16(21)17(23)14(20)9-19(12,13)2/h3-4,9-12H,5-8,21H2,1-2H3/t10-,11-,12-,18-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 315.39 g/mol, XLogP of 3.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54090695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).