2-[(17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyliminoethanol

C22H37NO — CID 153400817

About 2-[(17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyliminoethanol

2-[(17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyliminoethanol (PubChem CID 153400817) has the molecular formula C22H37NO and a molecular weight of 331.54 g/mol. Its IUPAC name is 2-[(17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyliminoethanol.

Molecular Properties

• Compound Name: 2-[(17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyliminoethanol
• PubChem CID: 153400817
• Molecular Formula: C22H37NO
• Molecular Weight: 331.54 g/mol
• Exact Mass: 331.29
• IUPAC Name: 2-[(17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyliminoethanol
• SMILES: C/N=C(\CO)[C@H]1CCC2C3CCC4CCCCC4(C)C3CCC21C
• InChI: InChI=1S/C22H37NO/c1-21-12-5-4-6-15(21)7-8-16-17-9-10-19(20(14-24)23-3)22(17,2)13-11-18(16)21/h15-19,24H,4-14H2,1-3H3/b23-20+/t15?,16?,17?,18?,19-,21?,22?/m1/s1
• InChIKey: MLWTWJRHMHFSOA-RAEHWONTSA-N
• XLogP: 5.10
• TPSA: 32.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	331.54
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyliminoethanol?

The IUPAC name of 2-[(17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyliminoethanol (CID 153400817) is 2-[(17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyliminoethanol.

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

The canonical SMILES for 2-[(17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyliminoethanol is C/N=C(\CO)[C@H]1CCC2C3CCC4CCCCC4(C)C3CCC21C.

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

The InChIKey is MLWTWJRHMHFSOA-RAEHWONTSA-N. The full InChI is InChI=1S/C22H37NO/c1-21-12-5-4-6-15(21)7-8-16-17-9-10-19(20(14-24)23-3)22(17,2)13-11-18(16)21/h15-19,24H,4-14H2,1-3H3/b23-20+/t15?,16?,17?,18?,19-,21?,22?/m1/s1.

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

2-[(17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyliminoethanol has a molecular weight of 331.54 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyliminoethanol is sourced from PubChem (CID 153400817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).