[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-[acetyl(2-acetyloxyethyl)amino]acetyl]oxy-2-methylpropanoate

C36H55NO10 — CID 169191962

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-[acetyl(2-acetyloxyethyl)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-[acetyl(2-acetyloxyethyl)amino]acetyl]oxy-2-methylpropanoate (PubChem CID 169191962) has the molecular formula C36H55NO10 and a molecular weight of 661.83 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-[acetyl(2-acetyloxyethyl)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-[acetyl(2-acetyloxyethyl)amino]acetyl]oxy-2-methylpropanoate
• PubChem CID: 169191962
• Molecular Formula: C36H55NO10
• Molecular Weight: 661.83 g/mol
• Exact Mass: 661.38
• 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-[acetyl(2-acetyloxyethyl)amino]acetyl]oxy-2-methylpropanoate
• SMILES: CC(=O)OCCN(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)C(C)=O
• InChI: InChI=1S/C36H55NO10/c1-22(38)27-11-12-28-26-10-9-25-19-34(6,15-16-35(25,7)29(26)13-14-36(27,28)8)47-31(42)21-45-32(43)33(4,5)46-30(41)20-37(23(2)39)17-18-44-24(3)40/h25-29H,9-21H2,1-8H3/t25-,26-,27+,28-,29-,34+,35-,36+/m0/s1
• InChIKey: HWFBOLCMANWXCX-IBQCPEELSA-N
• XLogP: 4.81
• TPSA: 142.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.83
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[acetyl(2-acetyloxyethyl)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-[acetyl(2-acetyloxyethyl)amino]acetyl]oxy-2-methylpropanoate (CID 169191962) 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-[acetyl(2-acetyloxyethyl)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-[acetyl(2-acetyloxyethyl)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-[acetyl(2-acetyloxyethyl)amino]acetyl]oxy-2-methylpropanoate is CC(=O)OCCN(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)C(C)=O.

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-[acetyl(2-acetyloxyethyl)amino]acetyl]oxy-2-methylpropanoate?

The InChIKey is HWFBOLCMANWXCX-IBQCPEELSA-N. The full InChI is InChI=1S/C36H55NO10/c1-22(38)27-11-12-28-26-10-9-25-19-34(6,15-16-35(25,7)29(26)13-14-36(27,28)8)47-31(42)21-45-32(43)33(4,5)46-30(41)20-37(23(2)39)17-18-44-24(3)40/h25-29H,9-21H2,1-8H3/t25-,26-,27+,28-,29-,34+,35-,36+/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-[acetyl(2-acetyloxyethyl)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-[acetyl(2-acetyloxyethyl)amino]acetyl]oxy-2-methylpropanoate has a molecular weight of 661.83 g/mol, XLogP of 4.81, 11 rotatable bonds, 0 hydrogen bond donors, and 10 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-[acetyl(2-acetyloxyethyl)amino]acetyl]oxy-2-methylpropanoate is sourced from PubChem (CID 169191962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).