(10S,13S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C25H40N2O2 — CID 123873788

About (10S,13S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(10S,13S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 123873788) has the molecular formula C25H40N2O2 and a molecular weight of 400.61 g/mol. Its IUPAC name is (10S,13S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (10S,13S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 123873788
• Molecular Formula: C25H40N2O2
• Molecular Weight: 400.61 g/mol
• Exact Mass: 400.31
• IUPAC Name: (10S,13S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
• SMILES: CN(C)CCON=CC=C1CC[C@@]2(C)C(CCC3C2CC[C@]2(C)C(=O)CCC32)C1
• InChI: InChI=1S/C25H40N2O2/c1-24-12-9-18(11-14-26-29-16-15-27(3)4)17-19(24)5-6-20-21-7-8-23(28)25(21,2)13-10-22(20)24/h11,14,19-22H,5-10,12-13,15-17H2,1-4H3/t19?,20?,21?,22?,24-,25-/m0/s1
• InChIKey: MRUPDXREWYMWIX-BMXVMXCGSA-N
• XLogP: 5.09
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.61
LogP ≤ 5	5.09
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10S,13S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of (10S,13S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 123873788) is (10S,13S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (10S,13S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for (10S,13S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is CN(C)CCON=CC=C1CC[C@@]2(C)C(CCC3C2CC[C@]2(C)C(=O)CCC32)C1.

What is the InChIKey of (10S,13S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

The InChIKey is MRUPDXREWYMWIX-BMXVMXCGSA-N. The full InChI is InChI=1S/C25H40N2O2/c1-24-12-9-18(11-14-26-29-16-15-27(3)4)17-19(24)5-6-20-21-7-8-23(28)25(21,2)13-10-22(20)24/h11,14,19-22H,5-10,12-13,15-17H2,1-4H3/t19?,20?,21?,22?,24-,25-/m0/s1.

What are the key properties of (10S,13S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

(10S,13S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 400.61 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 123873788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).