(6S,8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

C19H24FNO2 — CID 57121401

IUPAC(6S,8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)C=C[C@@]2(C)C1[C@@H](F)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H24FNO2/c1-18-7-5-12-10(11(18)3-4-15(18)23)9-13(20)16-17(21)14(22)6-8-19(12,16)2/h6,8,10-13,16,21H,3-5,7,9H2,1-2H3/b21-17+/t10-,11-,12-,13-,16?,18-,19+/m0/s1
InChIKeyUOKUZJPPYKXSPY-CIRHDWNMSA-N
MW317.40 g/mol
LogP3.52
Rot. Bonds

About (6S,8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

(6S,8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57121401) has the molecular formula C19H24FNO2 and a molecular weight of 317.40 g/mol. Its IUPAC name is (6S,8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(6S,8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID57121401
Molecular FormulaC19H24FNO2
Molecular Weight317.40 g/mol
Exact Mass317.18
IUPAC Name(6S,8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)C=C[C@@]2(C)C1[C@@H](F)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H24FNO2/c1-18-7-5-12-10(11(18)3-4-15(18)23)9-13(20)16-17(21)14(22)6-8-19(12,16)2/h6,8,10-13,16,21H,3-5,7,9H2,1-2H3/b21-17+/t10-,11-,12-,13-,16?,18-,19+/m0/s1
InChIKeyUOKUZJPPYKXSPY-CIRHDWNMSA-N
XLogP3.52
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (6S,8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (6S,8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 57121401) is (6S,8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (6S,8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (6S,8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is [H]/N=C1\C(=O)C=C[C@@]2(C)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,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is UOKUZJPPYKXSPY-CIRHDWNMSA-N. The full InChI is InChI=1S/C19H24FNO2/c1-18-7-5-12-10(11(18)3-4-15(18)23)9-13(20)16-17(21)14(22)6-8-19(12,16)2/h6,8,10-13,16,21H,3-5,7,9H2,1-2H3/b21-17+/t10-,11-,12-,13-,16?,18-,19+/m0/s1.
What are the key properties of (6S,8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
(6S,8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 317.40 g/mol, XLogP of 3.52, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57121401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).