(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[2-[2-[2-[2-[2-[2-[(9-ethoxy-6-oxononanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-4-hydroxyoxane-2-carboxylic acid

C50H77N3O17S — CID 159431853

About (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[2-[2-[2-[2-[2-[2-[(9-ethoxy-6-oxononanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-4-hydroxyoxane-2-carboxylic acid

(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[2-[2-[2-[2-[2-[2-[(9-ethoxy-6-oxononanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 159431853) has the molecular formula C50H77N3O17S and a molecular weight of 1024.24 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[2-[2-[2-[2-[2-[2-[(9-ethoxy-6-oxononanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[2-[2-[2-[2-[2-[2-[(9-ethoxy-6-oxononanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 159431853
• Molecular Formula: C50H77N3O17S
• Molecular Weight: 1024.24 g/mol
• Exact Mass: 1023.50
• IUPAC Name: (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[2-[2-[2-[2-[2-[2-[(9-ethoxy-6-oxononanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CCOCCCC(=O)CCCCC(=O)NCCOCCOCCOCCOCCOCCSCCCO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O1
• InChI: InChI=1S/C50H77N3O17S/c1-3-63-21-9-14-41(55)13-7-8-15-44(58)51-20-23-64-24-25-65-26-27-66-28-29-67-30-31-68-32-34-71-33-10-22-69-50(49(61)62)35-42(56)45(53-37(2)54)47(70-50)46(59)43(57)36-52-48(60)40-18-16-39(17-19-40)38-11-5-4-6-12-38/h4-6,11-12,16-19,42-43,45-47,56-57,59H,3,7-10,13-15,20-36H2,1-2H3,(H,51,58)(H,52,60)(H,53,54)(H,61,62)/t42-,43+,45+,46+,47+,50+/m0/s1
• InChIKey: WWBKPRAEVIFRAJ-VOJUOCHFSA-N
• XLogP: 2.53
• TPSA: 276.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 41
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.24
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[2-[2-[2-[2-[2-[2-[(9-ethoxy-6-oxononanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[2-[2-[2-[2-[2-[2-[(9-ethoxy-6-oxononanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-4-hydroxyoxane-2-carboxylic acid (CID 159431853) is (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[2-[2-[2-[2-[2-[2-[(9-ethoxy-6-oxononanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[2-[2-[2-[2-[2-[2-[(9-ethoxy-6-oxononanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[2-[2-[2-[2-[2-[2-[(9-ethoxy-6-oxononanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-4-hydroxyoxane-2-carboxylic acid is CCOCCCC(=O)CCCCC(=O)NCCOCCOCCOCCOCCOCCSCCCO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O1.

What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[2-[2-[2-[2-[2-[2-[(9-ethoxy-6-oxononanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is WWBKPRAEVIFRAJ-VOJUOCHFSA-N. The full InChI is InChI=1S/C50H77N3O17S/c1-3-63-21-9-14-41(55)13-7-8-15-44(58)51-20-23-64-24-25-65-26-27-66-28-29-67-30-31-68-32-34-71-33-10-22-69-50(49(61)62)35-42(56)45(53-37(2)54)47(70-50)46(59)43(57)36-52-48(60)40-18-16-39(17-19-40)38-11-5-4-6-12-38/h4-6,11-12,16-19,42-43,45-47,56-57,59H,3,7-10,13-15,20-36H2,1-2H3,(H,51,58)(H,52,60)(H,53,54)(H,61,62)/t42-,43+,45+,46+,47+,50+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[2-[2-[2-[2-[2-[2-[(9-ethoxy-6-oxononanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-4-hydroxyoxane-2-carboxylic acid?

(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[2-[2-[2-[2-[2-[2-[(9-ethoxy-6-oxononanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 1024.24 g/mol, XLogP of 2.53, 41 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[2-[2-[2-[2-[2-[2-[(9-ethoxy-6-oxononanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 159431853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).