(2R)-1-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]pyrrolidine-2-carboxylic acid

C24H35NO9 — CID 95796303

About (2R)-1-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 95796303) has the molecular formula C24H35NO9 and a molecular weight of 481.54 g/mol. Its IUPAC name is (2R)-1-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 95796303
• Molecular Formula: C24H35NO9
• Molecular Weight: 481.54 g/mol
• Exact Mass: 481.23
• IUPAC Name: (2R)-1-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]pyrrolidine-2-carboxylic acid
• SMILES: C[C@H]1[C@H](OC(=O)CCC(=O)N2CCC[C@@H]2C(=O)O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]24OO3
• InChI: InChI=1S/C24H35NO9/c1-13-6-7-16-14(2)21(31-22-24(16)15(13)10-11-23(3,32-22)33-34-24)30-19(27)9-8-18(26)25-12-4-5-17(25)20(28)29/h13-17,21-22H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17-,21-,22-,23+,24+/m1/s1
• InChIKey: FGGBGVLIXGEXDO-KBWBSFQXSA-N
• XLogP: 2.59
• TPSA: 120.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.54
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]pyrrolidine-2-carboxylic acid (CID 95796303) is (2R)-1-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]pyrrolidine-2-carboxylic acid is C[C@H]1[C@H](OC(=O)CCC(=O)N2CCC[C@@H]2C(=O)O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]24OO3.

What is the InChIKey of (2R)-1-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is FGGBGVLIXGEXDO-KBWBSFQXSA-N. The full InChI is InChI=1S/C24H35NO9/c1-13-6-7-16-14(2)21(31-22-24(16)15(13)10-11-23(3,32-22)33-34-24)30-19(27)9-8-18(26)25-12-4-5-17(25)20(28)29/h13-17,21-22H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17-,21-,22-,23+,24+/m1/s1.

What are the key properties of (2R)-1-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]pyrrolidine-2-carboxylic acid?

(2R)-1-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 481.54 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 95796303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).