[(E)-2-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-cyanoprop-2-enyl] acetate

C27H37NO4 — CID 54610367

About [(E)-2-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-cyanoprop-2-enyl] acetate

[(E)-2-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-cyanoprop-2-enyl] acetate (PubChem CID 54610367) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is [(E)-2-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-cyanoprop-2-enyl] acetate.

Molecular Properties

• Compound Name: [(E)-2-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-cyanoprop-2-enyl] acetate
• PubChem CID: 54610367
• Molecular Formula: C27H37NO4
• Molecular Weight: 439.60 g/mol
• Exact Mass: 439.27
• IUPAC Name: [(E)-2-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-cyanoprop-2-enyl] acetate
• SMILES: CC(=O)OC/C(=C/C#N)C1CCC2C3CC=C4CC(OC(C)=O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C27H37NO4/c1-17(29)31-16-19(11-14-28)23-7-8-24-22-6-5-20-15-21(32-18(2)30)9-12-26(20,3)25(22)10-13-27(23,24)4/h5,11,21-25H,6-10,12-13,15-16H2,1-4H3/b19-11-
• InChIKey: GLGIQLSIIQHBKV-ODLFYWEKSA-N
• XLogP: 5.51
• TPSA: 76.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.60
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(E)-2-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-cyanoprop-2-enyl] acetate (CID 54610367) is [(E)-2-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-cyanoprop-2-enyl] acetate.

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

The canonical SMILES for [(E)-2-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-cyanoprop-2-enyl] acetate is CC(=O)OC/C(=C/C#N)C1CCC2C3CC=C4CC(OC(C)=O)CCC4(C)C3CCC12C.

What is the InChIKey of [(E)-2-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-cyanoprop-2-enyl] acetate?

The InChIKey is GLGIQLSIIQHBKV-ODLFYWEKSA-N. The full InChI is InChI=1S/C27H37NO4/c1-17(29)31-16-19(11-14-28)23-7-8-24-22-6-5-20-15-21(32-18(2)30)9-12-26(20,3)25(22)10-13-27(23,24)4/h5,11,21-25H,6-10,12-13,15-16H2,1-4H3/b19-11-.

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

[(E)-2-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-cyanoprop-2-enyl] acetate has a molecular weight of 439.60 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-cyanoprop-2-enyl] acetate is sourced from PubChem (CID 54610367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).