[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-acetyloxyethyl(2-methoxyethyl)amino]acetyl]oxy-2-methylpropanoate

C37H59NO10 — CID 170222602

About [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-acetyloxyethyl(2-methoxyethyl)amino]acetyl]oxy-2-methylpropanoate

[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-acetyloxyethyl(2-methoxyethyl)amino]acetyl]oxy-2-methylpropanoate (PubChem CID 170222602) has the molecular formula C37H59NO10 and a molecular weight of 677.88 g/mol. Its IUPAC name is [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-acetyloxyethyl(2-methoxyethyl)amino]acetyl]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-acetyloxyethyl(2-methoxyethyl)amino]acetyl]oxy-2-methylpropanoate
• PubChem CID: 170222602
• Molecular Formula: C37H59NO10
• Molecular Weight: 677.88 g/mol
• Exact Mass: 677.41
• IUPAC Name: [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-acetyloxyethyl(2-methoxyethyl)amino]acetyl]oxy-2-methylpropanoate
• SMILES: COCCN(CCOC(C)=O)CC(=O)OC(C)(C)C(=O)OCC(=O)O[C@]1(C)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1
• InChI: InChI=1S/C37H59NO10/c1-24(39)28-11-12-29-27-10-9-26-21-35(5,15-16-36(26,6)30(27)13-14-37(28,29)7)48-32(42)23-46-33(43)34(3,4)47-31(41)22-38(17-19-44-8)18-20-45-25(2)40/h26-30H,9-23H2,1-8H3/t26-,27-,28+,29-,30-,35+,36-,37+/m0/s1
• InChIKey: FYEKWHIZBXGDBL-ACBHKFKOSA-N
• XLogP: 4.91
• TPSA: 134.74 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.88
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-acetyloxyethyl(2-methoxyethyl)amino]acetyl]oxy-2-methylpropanoate?

The IUPAC name of [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-acetyloxyethyl(2-methoxyethyl)amino]acetyl]oxy-2-methylpropanoate (CID 170222602) is [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-acetyloxyethyl(2-methoxyethyl)amino]acetyl]oxy-2-methylpropanoate.

What is the SMILES notation for [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-acetyloxyethyl(2-methoxyethyl)amino]acetyl]oxy-2-methylpropanoate?

The canonical SMILES for [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-acetyloxyethyl(2-methoxyethyl)amino]acetyl]oxy-2-methylpropanoate is COCCN(CCOC(C)=O)CC(=O)OC(C)(C)C(=O)OCC(=O)O[C@]1(C)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1.

What is the InChIKey of [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-acetyloxyethyl(2-methoxyethyl)amino]acetyl]oxy-2-methylpropanoate?

The InChIKey is FYEKWHIZBXGDBL-ACBHKFKOSA-N. The full InChI is InChI=1S/C37H59NO10/c1-24(39)28-11-12-29-27-10-9-26-21-35(5,15-16-36(26,6)30(27)13-14-37(28,29)7)48-32(42)23-46-33(43)34(3,4)47-31(41)22-38(17-19-44-8)18-20-45-25(2)40/h26-30H,9-23H2,1-8H3/t26-,27-,28+,29-,30-,35+,36-,37+/m0/s1.

What are the key properties of [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-acetyloxyethyl(2-methoxyethyl)amino]acetyl]oxy-2-methylpropanoate?

[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-acetyloxyethyl(2-methoxyethyl)amino]acetyl]oxy-2-methylpropanoate has a molecular weight of 677.88 g/mol, XLogP of 4.91, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-acetyloxyethyl(2-methoxyethyl)amino]acetyl]oxy-2-methylpropanoate is sourced from PubChem (CID 170222602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).