(8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-10,13-dimethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C20H26FNO2 — CID 57086408

IUPAC(8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-10,13-dimethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)CC[C@@]2(C)C1C(=CF)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H26FNO2/c1-19-7-5-14-12(13(19)3-4-16(19)24)9-11(10-21)17-18(22)15(23)6-8-20(14,17)2/h10,12-14,17,22H,3-9H2,1-2H3/b11-10?,22-18+/t12-,13-,14-,17?,19-,20+/m0/s1
InChIKeyIXBAKDVMYSBBJH-ZZUHHVHUSA-N
MW331.43 g/mol
LogP4.26
Rot. Bonds

About (8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-10,13-dimethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-10,13-dimethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57086408) has the molecular formula C20H26FNO2 and a molecular weight of 331.43 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-10,13-dimethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-10,13-dimethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID57086408
Molecular FormulaC20H26FNO2
Molecular Weight331.43 g/mol
Exact Mass331.19
IUPAC Name(8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-10,13-dimethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)CC[C@@]2(C)C1C(=CF)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H26FNO2/c1-19-7-5-14-12(13(19)3-4-16(19)24)9-11(10-21)17-18(22)15(23)6-8-20(14,17)2/h10,12-14,17,22H,3-9H2,1-2H3/b11-10?,22-18+/t12-,13-,14-,17?,19-,20+/m0/s1
InChIKeyIXBAKDVMYSBBJH-ZZUHHVHUSA-N
XLogP4.26
TPSA57.99 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 ≤ 54.26
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'}

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-10,13-dimethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-10,13-dimethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 57086408) is (8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-10,13-dimethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-10,13-dimethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-10,13-dimethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is [H]/N=C1\C(=O)CC[C@@]2(C)C1C(=CF)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-10,13-dimethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is IXBAKDVMYSBBJH-ZZUHHVHUSA-N. The full InChI is InChI=1S/C20H26FNO2/c1-19-7-5-14-12(13(19)3-4-16(19)24)9-11(10-21)17-18(22)15(23)6-8-20(14,17)2/h10,12-14,17,22H,3-9H2,1-2H3/b11-10?,22-18+/t12-,13-,14-,17?,19-,20+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-10,13-dimethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-10,13-dimethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 331.43 g/mol, XLogP of 4.26, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-10,13-dimethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57086408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).