(5S,6R,8R,9S,10R,13S,14S)-6-fluoro-17-imino-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one

C18H26FNO — CID 146631245

IUPAC(5S,6R,8R,9S,10R,13S,14S)-6-fluoro-17-imino-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES[H]/N=C1\CC[C@H]2[C@@H]3C[C@@H](F)[C@H]4CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C18H26FNO/c1-18-7-6-12-11-3-2-10(21)8-14(11)16(19)9-13(12)15(18)4-5-17(18)20/h11-16,20H,2-9H2,1H3/b20-17+/t11-,12-,13-,14+,15+,16-,18+/m1/s1
InChIKeyJZOPBYUMKYNBSY-GUISAALASA-N
MW291.41 g/mol
LogP4.18
Rot. Bonds

About (5S,6R,8R,9S,10R,13S,14S)-6-fluoro-17-imino-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one

(5S,6R,8R,9S,10R,13S,14S)-6-fluoro-17-imino-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 146631245) has the molecular formula C18H26FNO and a molecular weight of 291.41 g/mol. Its IUPAC name is (5S,6R,8R,9S,10R,13S,14S)-6-fluoro-17-imino-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5S,6R,8R,9S,10R,13S,14S)-6-fluoro-17-imino-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID146631245
Molecular FormulaC18H26FNO
Molecular Weight291.41 g/mol
Exact Mass291.20
IUPAC Name(5S,6R,8R,9S,10R,13S,14S)-6-fluoro-17-imino-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES[H]/N=C1\CC[C@H]2[C@@H]3C[C@@H](F)[C@H]4CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C18H26FNO/c1-18-7-6-12-11-3-2-10(21)8-14(11)16(19)9-13(12)15(18)4-5-17(18)20/h11-16,20H,2-9H2,1H3/b20-17+/t11-,12-,13-,14+,15+,16-,18+/m1/s1
InChIKeyJZOPBYUMKYNBSY-GUISAALASA-N
XLogP4.18
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5S,6R,8R,9S,10R,13S,14S)-6-fluoro-17-imino-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6R,8R,9S,10R,13S,14S)-6-fluoro-17-imino-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5S,6R,8R,9S,10R,13S,14S)-6-fluoro-17-imino-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 146631245) is (5S,6R,8R,9S,10R,13S,14S)-6-fluoro-17-imino-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5S,6R,8R,9S,10R,13S,14S)-6-fluoro-17-imino-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5S,6R,8R,9S,10R,13S,14S)-6-fluoro-17-imino-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one is [H]/N=C1\CC[C@H]2[C@@H]3C[C@@H](F)[C@H]4CC(=O)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of (5S,6R,8R,9S,10R,13S,14S)-6-fluoro-17-imino-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is JZOPBYUMKYNBSY-GUISAALASA-N. The full InChI is InChI=1S/C18H26FNO/c1-18-7-6-12-11-3-2-10(21)8-14(11)16(19)9-13(12)15(18)4-5-17(18)20/h11-16,20H,2-9H2,1H3/b20-17+/t11-,12-,13-,14+,15+,16-,18+/m1/s1.
What are the key properties of (5S,6R,8R,9S,10R,13S,14S)-6-fluoro-17-imino-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one?
(5S,6R,8R,9S,10R,13S,14S)-6-fluoro-17-imino-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 291.41 g/mol, XLogP of 4.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,8R,9S,10R,13S,14S)-6-fluoro-17-imino-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 146631245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).