[2-[[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-dimethyl-tetradecylazanium

C46H80NO2+ — CID 102334330

About [2-[[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-dimethyl-tetradecylazanium

[2-[[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-dimethyl-tetradecylazanium (PubChem CID 102334330) has the molecular formula C46H80NO2+ and a molecular weight of 679.15 g/mol. Its IUPAC name is [2-[[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-dimethyl-tetradecylazanium.

Molecular Properties

• Compound Name: [2-[[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-dimethyl-tetradecylazanium
• PubChem CID: 102334330
• Molecular Formula: C46H80NO2+
• Molecular Weight: 679.15 g/mol
• Exact Mass: 678.62
• IUPAC Name: [2-[[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-dimethyl-tetradecylazanium
• SMILES: CCCCCCCCCCCCCC[N+](C)(C)CC(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C46H80NO2/c1-10-11-12-13-14-15-16-17-18-19-20-21-32-47(8,9)34-44(48)49-39-28-30-45(6)38(33-39)24-25-40-42-27-26-41(46(42,7)31-29-43(40)45)37(5)23-22-36(4)35(2)3/h22-25,35-37,39,41-43H,10-21,26-34H2,1-9H3/q+1/b23-22+/t36-,37+,39-,41+,42-,43-,45-,46+/m0/s1
• InChIKey: NLGZXQHFNNIQFK-KZQPNAFPSA-N
• XLogP: 12.66
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.15
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-dimethyl-tetradecylazanium?

The IUPAC name of [2-[[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-dimethyl-tetradecylazanium (CID 102334330) is [2-[[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-dimethyl-tetradecylazanium.

What is the SMILES notation for [2-[[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-dimethyl-tetradecylazanium?

The canonical SMILES for [2-[[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-dimethyl-tetradecylazanium is CCCCCCCCCCCCCC[N+](C)(C)CC(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of [2-[[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-dimethyl-tetradecylazanium?

The InChIKey is NLGZXQHFNNIQFK-KZQPNAFPSA-N. The full InChI is InChI=1S/C46H80NO2/c1-10-11-12-13-14-15-16-17-18-19-20-21-32-47(8,9)34-44(48)49-39-28-30-45(6)38(33-39)24-25-40-42-27-26-41(46(42,7)31-29-43(40)45)37(5)23-22-36(4)35(2)3/h22-25,35-37,39,41-43H,10-21,26-34H2,1-9H3/q+1/b23-22+/t36-,37+,39-,41+,42-,43-,45-,46+/m0/s1.

What are the key properties of [2-[[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-dimethyl-tetradecylazanium?

[2-[[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-dimethyl-tetradecylazanium has a molecular weight of 679.15 g/mol, XLogP of 12.66, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-dimethyl-tetradecylazanium is sourced from PubChem (CID 102334330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).