(NE)-N-[3-(1-methoxyethoxy)-17-(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]nitrous amide

C25H36N2O5 — CID 142203061

About (NE)-N-[3-(1-methoxyethoxy)-17-(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]nitrous amide

(NE)-N-[3-(1-methoxyethoxy)-17-(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]nitrous amide (PubChem CID 142203061) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is (NE)-N-[3-(1-methoxyethoxy)-17-(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]nitrous amide.

Molecular Properties

• Compound Name: (NE)-N-[3-(1-methoxyethoxy)-17-(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]nitrous amide
• PubChem CID: 142203061
• Molecular Formula: C25H36N2O5
• Molecular Weight: 444.57 g/mol
• Exact Mass: 444.26
• IUPAC Name: (NE)-N-[3-(1-methoxyethoxy)-17-(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]nitrous amide
• SMILES: COC(C)Oc1ccc2c(c1)/C(=N/N=O)CC1C2CCC2(C)C(OC(C)(C)OC)CCC12
• InChI: InChI=1S/C25H36N2O5/c1-15(29-5)31-16-7-8-17-18-11-12-25(4)21(9-10-23(25)32-24(2,3)30-6)19(18)14-22(26-27-28)20(17)13-16/h7-8,13,15,18-19,21,23H,9-12,14H2,1-6H3/b26-22+
• InChIKey: LXBUWADGWGCQCW-XTCLZLMSSA-N
• XLogP: 5.61
• TPSA: 78.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.57
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3-(1-methoxyethoxy)-17-(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]nitrous amide?

The IUPAC name of (NE)-N-[3-(1-methoxyethoxy)-17-(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]nitrous amide (CID 142203061) is (NE)-N-[3-(1-methoxyethoxy)-17-(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]nitrous amide.

What is the SMILES notation for (NE)-N-[3-(1-methoxyethoxy)-17-(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]nitrous amide?

The canonical SMILES for (NE)-N-[3-(1-methoxyethoxy)-17-(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]nitrous amide is COC(C)Oc1ccc2c(c1)/C(=N/N=O)CC1C2CCC2(C)C(OC(C)(C)OC)CCC12.

What is the InChIKey of (NE)-N-[3-(1-methoxyethoxy)-17-(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]nitrous amide?

The InChIKey is LXBUWADGWGCQCW-XTCLZLMSSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-15(29-5)31-16-7-8-17-18-11-12-25(4)21(9-10-23(25)32-24(2,3)30-6)19(18)14-22(26-27-28)20(17)13-16/h7-8,13,15,18-19,21,23H,9-12,14H2,1-6H3/b26-22+.

What are the key properties of (NE)-N-[3-(1-methoxyethoxy)-17-(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]nitrous amide?

(NE)-N-[3-(1-methoxyethoxy)-17-(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]nitrous amide has a molecular weight of 444.57 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[3-(1-methoxyethoxy)-17-(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]nitrous amide is sourced from PubChem (CID 142203061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).