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

C21H28FNO2 — CID 57064257

IUPAC(7S,8R,9S,10R,13S,14S)-7-(fluoromethyl)-4-imino-10,13-dimethyl-6-methylidene-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(=C)[C@@H](CF)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H28FNO2/c1-11-12(10-22)17-13-4-5-16(25)20(13,2)8-6-14(17)21(3)9-7-15(24)19(23)18(11)21/h12-14,17-18,23H,1,4-10H2,2-3H3/b23-19+/t12-,13+,14+,17+,18?,20+,21-/m1/s1
InChIKeyAQCTVTFNLZSWKC-KVDVINTESA-N
MW345.46 g/mol
LogP4.16
Rot. Bonds1

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

(7S,8R,9S,10R,13S,14S)-7-(fluoromethyl)-4-imino-10,13-dimethyl-6-methylidene-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57064257) has the molecular formula C21H28FNO2 and a molecular weight of 345.46 g/mol. Its IUPAC name is (7S,8R,9S,10R,13S,14S)-7-(fluoromethyl)-4-imino-10,13-dimethyl-6-methylidene-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(7S,8R,9S,10R,13S,14S)-7-(fluoromethyl)-4-imino-10,13-dimethyl-6-methylidene-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID57064257
Molecular FormulaC21H28FNO2
Molecular Weight345.46 g/mol
Exact Mass345.21
IUPAC Name(7S,8R,9S,10R,13S,14S)-7-(fluoromethyl)-4-imino-10,13-dimethyl-6-methylidene-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(=C)[C@@H](CF)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H28FNO2/c1-11-12(10-22)17-13-4-5-16(25)20(13,2)8-6-14(17)21(3)9-7-15(24)19(23)18(11)21/h12-14,17-18,23H,1,4-10H2,2-3H3/b23-19+/t12-,13+,14+,17+,18?,20+,21-/m1/s1
InChIKeyAQCTVTFNLZSWKC-KVDVINTESA-N
XLogP4.16
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 54.16
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (7S,8R,9S,10R,13S,14S)-7-(fluoromethyl)-4-imino-10,13-dimethyl-6-methylidene-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (7S,8R,9S,10R,13S,14S)-7-(fluoromethyl)-4-imino-10,13-dimethyl-6-methylidene-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 57064257) is (7S,8R,9S,10R,13S,14S)-7-(fluoromethyl)-4-imino-10,13-dimethyl-6-methylidene-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (7S,8R,9S,10R,13S,14S)-7-(fluoromethyl)-4-imino-10,13-dimethyl-6-methylidene-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (7S,8R,9S,10R,13S,14S)-7-(fluoromethyl)-4-imino-10,13-dimethyl-6-methylidene-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(=C)[C@@H](CF)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (7S,8R,9S,10R,13S,14S)-7-(fluoromethyl)-4-imino-10,13-dimethyl-6-methylidene-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is AQCTVTFNLZSWKC-KVDVINTESA-N. The full InChI is InChI=1S/C21H28FNO2/c1-11-12(10-22)17-13-4-5-16(25)20(13,2)8-6-14(17)21(3)9-7-15(24)19(23)18(11)21/h12-14,17-18,23H,1,4-10H2,2-3H3/b23-19+/t12-,13+,14+,17+,18?,20+,21-/m1/s1.
What are the key properties of (7S,8R,9S,10R,13S,14S)-7-(fluoromethyl)-4-imino-10,13-dimethyl-6-methylidene-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(7S,8R,9S,10R,13S,14S)-7-(fluoromethyl)-4-imino-10,13-dimethyl-6-methylidene-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 345.46 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,9S,10R,13S,14S)-7-(fluoromethyl)-4-imino-10,13-dimethyl-6-methylidene-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57064257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).