[17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-16-(1-nitroethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C26H40N2O5 — CID 5070041

About [17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-16-(1-nitroethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-16-(1-nitroethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 5070041) has the molecular formula C26H40N2O5 and a molecular weight of 460.62 g/mol. Its IUPAC name is [17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-16-(1-nitroethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-16-(1-nitroethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 5070041
• Molecular Formula: C26H40N2O5
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.29
• IUPAC Name: [17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-16-(1-nitroethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CON=C(C)C1C(C(C)[N+](=O)[O-])CC2C3CC=C4CC(OC(C)=O)CCC4(C)C3CCC21C
• InChI: InChI=1S/C26H40N2O5/c1-15(27-32-6)24-21(16(2)28(30)31)14-23-20-8-7-18-13-19(33-17(3)29)9-11-25(18,4)22(20)10-12-26(23,24)5/h7,16,19-24H,8-14H2,1-6H3
• InChIKey: HMHVRHXNTPHLFZ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 91.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-16-(1-nitroethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-16-(1-nitroethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 5070041) is [17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-16-(1-nitroethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-16-(1-nitroethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-16-(1-nitroethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CON=C(C)C1C(C(C)[N+](=O)[O-])CC2C3CC=C4CC(OC(C)=O)CCC4(C)C3CCC21C.

What is the InChIKey of [17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-16-(1-nitroethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is HMHVRHXNTPHLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O5/c1-15(27-32-6)24-21(16(2)28(30)31)14-23-20-8-7-18-13-19(33-17(3)29)9-11-25(18,4)22(20)10-12-26(23,24)5/h7,16,19-24H,8-14H2,1-6H3.

What are the key properties of [17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-16-(1-nitroethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-16-(1-nitroethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 460.62 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-16-(1-nitroethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 5070041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).