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

C19H23F2NO2 — CID 54323886

IUPAC(6S,8R,9S,10S,13S,14S)-4-amino-2,6-difluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12C=C(F)C(=O)C(N)=C1[C@@H](F)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H23F2NO2/c1-18-6-5-11-9(10(18)3-4-14(18)23)7-12(20)15-16(22)17(24)13(21)8-19(11,15)2/h8-12H,3-7,22H2,1-2H3/t9-,10-,11-,12-,18-,19+/m0/s1
InChIKeySTOAIISZONPGDM-QCVUSQAGSA-N
MW335.39 g/mol
LogP3.39
Rot. Bonds

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

(6S,8R,9S,10S,13S,14S)-4-amino-2,6-difluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 54323886) has the molecular formula C19H23F2NO2 and a molecular weight of 335.39 g/mol. Its IUPAC name is (6S,8R,9S,10S,13S,14S)-4-amino-2,6-difluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(6S,8R,9S,10S,13S,14S)-4-amino-2,6-difluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID54323886
Molecular FormulaC19H23F2NO2
Molecular Weight335.39 g/mol
Exact Mass335.17
IUPAC Name(6S,8R,9S,10S,13S,14S)-4-amino-2,6-difluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12C=C(F)C(=O)C(N)=C1[C@@H](F)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H23F2NO2/c1-18-6-5-11-9(10(18)3-4-14(18)23)7-12(20)15-16(22)17(24)13(21)8-19(11,15)2/h8-12H,3-7,22H2,1-2H3/t9-,10-,11-,12-,18-,19+/m0/s1
InChIKeySTOAIISZONPGDM-QCVUSQAGSA-N
XLogP3.39
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (6S,8R,9S,10S,13S,14S)-4-amino-2,6-difluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (6S,8R,9S,10S,13S,14S)-4-amino-2,6-difluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (CID 54323886) is (6S,8R,9S,10S,13S,14S)-4-amino-2,6-difluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (6S,8R,9S,10S,13S,14S)-4-amino-2,6-difluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (6S,8R,9S,10S,13S,14S)-4-amino-2,6-difluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12C=C(F)C(=O)C(N)=C1[C@@H](F)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (6S,8R,9S,10S,13S,14S)-4-amino-2,6-difluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is STOAIISZONPGDM-QCVUSQAGSA-N. The full InChI is InChI=1S/C19H23F2NO2/c1-18-6-5-11-9(10(18)3-4-14(18)23)7-12(20)15-16(22)17(24)13(21)8-19(11,15)2/h8-12H,3-7,22H2,1-2H3/t9-,10-,11-,12-,18-,19+/m0/s1.
What are the key properties of (6S,8R,9S,10S,13S,14S)-4-amino-2,6-difluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
(6S,8R,9S,10S,13S,14S)-4-amino-2,6-difluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 335.39 g/mol, XLogP of 3.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,9S,10S,13S,14S)-4-amino-2,6-difluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 54323886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).