[2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-aminoacetate

C25H35NO4 — CID 77430504

About [2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-aminoacetate

[2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-aminoacetate (PubChem CID 77430504) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is [2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-aminoacetate.

Molecular Properties

• Compound Name: [2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-aminoacetate
• PubChem CID: 77430504
• Molecular Formula: C25H35NO4
• Molecular Weight: 413.56 g/mol
• Exact Mass: 413.26
• IUPAC Name: [2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-aminoacetate
• SMILES: CC1CC2C3CCC4=CC(=O)CCC4(C)C3=CCC2(C)C1(C)C(=O)COC(=O)CN
• InChI: InChI=1S/C25H35NO4/c1-15-11-20-18-6-5-16-12-17(27)7-9-23(16,2)19(18)8-10-24(20,3)25(15,4)21(28)14-30-22(29)13-26/h8,12,15,18,20H,5-7,9-11,13-14,26H2,1-4H3
• InChIKey: WKJAQDMAUFTSSN-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 86.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.56
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-aminoacetate?

The IUPAC name of [2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-aminoacetate (CID 77430504) is [2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-aminoacetate.

What is the SMILES notation for [2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-aminoacetate?

The canonical SMILES for [2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-aminoacetate is CC1CC2C3CCC4=CC(=O)CCC4(C)C3=CCC2(C)C1(C)C(=O)COC(=O)CN.

What is the InChIKey of [2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-aminoacetate?

The InChIKey is WKJAQDMAUFTSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO4/c1-15-11-20-18-6-5-16-12-17(27)7-9-23(16,2)19(18)8-10-24(20,3)25(15,4)21(28)14-30-22(29)13-26/h8,12,15,18,20H,5-7,9-11,13-14,26H2,1-4H3.

What are the key properties of [2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-aminoacetate?

[2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-aminoacetate has a molecular weight of 413.56 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-aminoacetate is sourced from PubChem (CID 77430504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).