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

C32H59NO — CID 143834248

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

2-[17-[(2R)-5-hexoxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanamine (PubChem CID 143834248) has the molecular formula C32H59NO and a molecular weight of 473.83 g/mol. Its IUPAC name is 2-[17-[(2R)-5-hexoxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanamine.

Molecular Properties

• Compound Name: 2-[17-[(2R)-5-hexoxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanamine
• PubChem CID: 143834248
• Molecular Formula: C32H59NO
• Molecular Weight: 473.83 g/mol
• Exact Mass: 473.46
• IUPAC Name: 2-[17-[(2R)-5-hexoxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanamine
• SMILES: CCCCCCOCCC[C@@H](C)C1CCC2C3CCC4CC(CCN)CCC4(C)C3CCC21C
• InChI: InChI=1S/C32H59NO/c1-5-6-7-8-21-34-22-9-10-24(2)28-13-14-29-27-12-11-26-23-25(17-20-33)15-18-31(26,3)30(27)16-19-32(28,29)4/h24-30H,5-23,33H2,1-4H3/t24-,25?,26?,27?,28?,29?,30?,31?,32?/m1/s1
• InChIKey: BZDRZAXRAKMOJE-MRBQLLAVSA-N
• XLogP: 8.62
• TPSA: 35.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.83
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[17-[(2R)-5-hexoxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanamine (CID 143834248) is 2-[17-[(2R)-5-hexoxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanamine.

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

The canonical SMILES for 2-[17-[(2R)-5-hexoxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanamine is CCCCCCOCCC[C@@H](C)C1CCC2C3CCC4CC(CCN)CCC4(C)C3CCC21C.

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

The InChIKey is BZDRZAXRAKMOJE-MRBQLLAVSA-N. The full InChI is InChI=1S/C32H59NO/c1-5-6-7-8-21-34-22-9-10-24(2)28-13-14-29-27-12-11-26-23-25(17-20-33)15-18-31(26,3)30(27)16-19-32(28,29)4/h24-30H,5-23,33H2,1-4H3/t24-,25?,26?,27?,28?,29?,30?,31?,32?/m1/s1.

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

2-[17-[(2R)-5-hexoxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanamine has a molecular weight of 473.83 g/mol, XLogP of 8.62, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[17-[(2R)-5-hexoxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanamine is sourced from PubChem (CID 143834248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).