[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-(4-nitrophenyl)acetate

C30H41NO5 — CID 153355997

About [2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-(4-nitrophenyl)acetate

[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-(4-nitrophenyl)acetate (PubChem CID 153355997) has the molecular formula C30H41NO5 and a molecular weight of 495.66 g/mol. Its IUPAC name is [2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-(4-nitrophenyl)acetate.

Molecular Properties

• Compound Name: [2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-(4-nitrophenyl)acetate
• PubChem CID: 153355997
• Molecular Formula: C30H41NO5
• Molecular Weight: 495.66 g/mol
• Exact Mass: 495.30
• IUPAC Name: [2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-(4-nitrophenyl)acetate
• SMILES: CC1CCC2(C)C(CCC3C2CCC2(C)C(C(=O)COC(=O)Cc4ccc([N+](=O)[O-])cc4)CCC32)C1
• InChI: InChI=1S/C30H41NO5/c1-19-12-14-29(2)21(16-19)6-9-23-24-10-11-26(30(24,3)15-13-25(23)29)27(32)18-36-28(33)17-20-4-7-22(8-5-20)31(34)35/h4-5,7-8,19,21,23-26H,6,9-18H2,1-3H3
• InChIKey: SSHVZWHAMRDZNK-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 86.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.66
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 [2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-(4-nitrophenyl)acetate?

The IUPAC name of [2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-(4-nitrophenyl)acetate (CID 153355997) is [2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-(4-nitrophenyl)acetate.

What is the SMILES notation for [2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-(4-nitrophenyl)acetate?

The canonical SMILES for [2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-(4-nitrophenyl)acetate is CC1CCC2(C)C(CCC3C2CCC2(C)C(C(=O)COC(=O)Cc4ccc([N+](=O)[O-])cc4)CCC32)C1.

What is the InChIKey of [2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-(4-nitrophenyl)acetate?

The InChIKey is SSHVZWHAMRDZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO5/c1-19-12-14-29(2)21(16-19)6-9-23-24-10-11-26(30(24,3)15-13-25(23)29)27(32)18-36-28(33)17-20-4-7-22(8-5-20)31(34)35/h4-5,7-8,19,21,23-26H,6,9-18H2,1-3H3.

What are the key properties of [2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-(4-nitrophenyl)acetate?

[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-(4-nitrophenyl)acetate has a molecular weight of 495.66 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-(4-nitrophenyl)acetate is sourced from PubChem (CID 153355997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).