1-O-dodecyl 5-O-[11-(pyridin-2-yldisulfanyl)undecyl] 2-[[4-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoyl]amino]pentanedioate

C45H77N3O12S2 — CID 11193874

About 1-O-dodecyl 5-O-[11-(pyridin-2-yldisulfanyl)undecyl] 2-[[4-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoyl]amino]pentanedioate

1-O-dodecyl 5-O-[11-(pyridin-2-yldisulfanyl)undecyl] 2-[[4-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoyl]amino]pentanedioate (PubChem CID 11193874) has the molecular formula C45H77N3O12S2 and a molecular weight of 916.25 g/mol. Its IUPAC name is 1-O-dodecyl 5-O-[11-(pyridin-2-yldisulfanyl)undecyl] 2-[[4-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: 1-O-dodecyl 5-O-[11-(pyridin-2-yldisulfanyl)undecyl] 2-[[4-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoyl]amino]pentanedioate
• PubChem CID: 11193874
• Molecular Formula: C45H77N3O12S2
• Molecular Weight: 916.25 g/mol
• Exact Mass: 915.49
• IUPAC Name: 1-O-dodecyl 5-O-[11-(pyridin-2-yldisulfanyl)undecyl] 2-[[4-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoyl]amino]pentanedioate
• SMILES: CCCCCCCCCCCCOC(=O)C(CCC(=O)OCCCCCCCCCCCSSc1ccccn1)NC(=O)CCC(=O)NCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C45H77N3O12S2/c1-2-3-4-5-6-7-9-13-16-21-31-58-44(56)35(48-38(51)26-25-37(50)46-29-32-59-45-43(55)42(54)41(53)36(34-49)60-45)24-27-40(52)57-30-20-15-12-10-8-11-14-17-22-33-61-62-39-23-18-19-28-47-39/h18-19,23,28,35-36,41-43,45,49,53-55H,2-17,20-22,24-27,29-34H2,1H3,(H,46,50)(H,48,51)/t35?,36-,41+,42+,43-,45-/m1/s1
• InChIKey: PCCSSJBSNURVOG-ZOSKUUTLSA-N
• XLogP: 6.32
• TPSA: 223.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 38
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	916.25
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 5-O-[11-(pyridin-2-yldisulfanyl)undecyl] 2-[[4-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoyl]amino]pentanedioate?

The IUPAC name of 1-O-dodecyl 5-O-[11-(pyridin-2-yldisulfanyl)undecyl] 2-[[4-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoyl]amino]pentanedioate (CID 11193874) is 1-O-dodecyl 5-O-[11-(pyridin-2-yldisulfanyl)undecyl] 2-[[4-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoyl]amino]pentanedioate.

What is the SMILES notation for 1-O-dodecyl 5-O-[11-(pyridin-2-yldisulfanyl)undecyl] 2-[[4-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoyl]amino]pentanedioate?

The canonical SMILES for 1-O-dodecyl 5-O-[11-(pyridin-2-yldisulfanyl)undecyl] 2-[[4-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoyl]amino]pentanedioate is CCCCCCCCCCCCOC(=O)C(CCC(=O)OCCCCCCCCCCCSSc1ccccn1)NC(=O)CCC(=O)NCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 1-O-dodecyl 5-O-[11-(pyridin-2-yldisulfanyl)undecyl] 2-[[4-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoyl]amino]pentanedioate?

The InChIKey is PCCSSJBSNURVOG-ZOSKUUTLSA-N. The full InChI is InChI=1S/C45H77N3O12S2/c1-2-3-4-5-6-7-9-13-16-21-31-58-44(56)35(48-38(51)26-25-37(50)46-29-32-59-45-43(55)42(54)41(53)36(34-49)60-45)24-27-40(52)57-30-20-15-12-10-8-11-14-17-22-33-61-62-39-23-18-19-28-47-39/h18-19,23,28,35-36,41-43,45,49,53-55H,2-17,20-22,24-27,29-34H2,1H3,(H,46,50)(H,48,51)/t35?,36-,41+,42+,43-,45-/m1/s1.

What are the key properties of 1-O-dodecyl 5-O-[11-(pyridin-2-yldisulfanyl)undecyl] 2-[[4-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoyl]amino]pentanedioate?

1-O-dodecyl 5-O-[11-(pyridin-2-yldisulfanyl)undecyl] 2-[[4-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoyl]amino]pentanedioate has a molecular weight of 916.25 g/mol, XLogP of 6.32, 38 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-dodecyl 5-O-[11-(pyridin-2-yldisulfanyl)undecyl] 2-[[4-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoyl]amino]pentanedioate is sourced from PubChem (CID 11193874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).