(3E,10R,13S)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C27H41FN2O2 — CID 56654683

About (3E,10R,13S)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(3E,10R,13S)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 56654683) has the molecular formula C27H41FN2O2 and a molecular weight of 444.64 g/mol. Its IUPAC name is (3E,10R,13S)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (3E,10R,13S)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 56654683
• Molecular Formula: C27H41FN2O2
• Molecular Weight: 444.64 g/mol
• Exact Mass: 444.32
• IUPAC Name: (3E,10R,13S)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
• SMILES: C=C1CC2C(CC[C@]3(C)C(=O)C(F)CC23)[C@@]2(C)CC/C(=N\OCCN3CCCCC3)CC12
• InChI: InChI=1S/C27H41FN2O2/c1-18-15-20-21(8-10-27(3)23(20)17-24(28)25(27)31)26(2)9-7-19(16-22(18)26)29-32-14-13-30-11-5-4-6-12-30/h20-24H,1,4-17H2,2-3H3/b29-19+/t20?,21?,22?,23?,24?,26-,27+/m1/s1
• InChIKey: UNNGZEYDEGXUPN-WJNZPVFLSA-N
• XLogP: 5.57
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.64
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,10R,13S)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The IUPAC name of (3E,10R,13S)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 56654683) is (3E,10R,13S)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (3E,10R,13S)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The canonical SMILES for (3E,10R,13S)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is C=C1CC2C(CC[C@]3(C)C(=O)C(F)CC23)[C@@]2(C)CC/C(=N\OCCN3CCCCC3)CC12.

What is the InChIKey of (3E,10R,13S)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The InChIKey is UNNGZEYDEGXUPN-WJNZPVFLSA-N. The full InChI is InChI=1S/C27H41FN2O2/c1-18-15-20-21(8-10-27(3)23(20)17-24(28)25(27)31)26(2)9-7-19(16-22(18)26)29-32-14-13-30-11-5-4-6-12-30/h20-24H,1,4-17H2,2-3H3/b29-19+/t20?,21?,22?,23?,24?,26-,27+/m1/s1.

What are the key properties of (3E,10R,13S)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

(3E,10R,13S)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 444.64 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,10R,13S)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 56654683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).