(2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-(2-phenylethyl)oxane-2-carboxamide

C58H106N2O9 — CID 122180684

About (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-(2-phenylethyl)oxane-2-carboxamide

(2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-(2-phenylethyl)oxane-2-carboxamide (PubChem CID 122180684) has the molecular formula C58H106N2O9 and a molecular weight of 975.49 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-(2-phenylethyl)oxane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-(2-phenylethyl)oxane-2-carboxamide
• PubChem CID: 122180684
• Molecular Formula: C58H106N2O9
• Molecular Weight: 975.49 g/mol
• Exact Mass: 974.79
• IUPAC Name: (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-(2-phenylethyl)oxane-2-carboxamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](C(=O)NCCc2ccccc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C58H106N2O9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-51(62)60-49(52(63)50(61)43-39-34-32-30-28-16-14-12-10-8-6-4-2)47-68-58-55(66)53(64)54(65)56(69-58)57(67)59-46-45-48-41-37-36-38-42-48/h36-38,41-42,49-50,52-56,58,61,63-66H,3-35,39-40,43-47H2,1-2H3,(H,59,67)(H,60,62)/t49-,50+,52-,53-,54+,55+,56-,58-/m0/s1
• InChIKey: NVGVFQWOHFOYRO-QSEZRQKTSA-N
• XLogP: 11.85
• TPSA: 177.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 47
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.49
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-(2-phenylethyl)oxane-2-carboxamide?

The IUPAC name of (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-(2-phenylethyl)oxane-2-carboxamide (CID 122180684) is (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-(2-phenylethyl)oxane-2-carboxamide.

What is the SMILES notation for (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-(2-phenylethyl)oxane-2-carboxamide?

The canonical SMILES for (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-(2-phenylethyl)oxane-2-carboxamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](C(=O)NCCc2ccccc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.

What is the InChIKey of (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-(2-phenylethyl)oxane-2-carboxamide?

The InChIKey is NVGVFQWOHFOYRO-QSEZRQKTSA-N. The full InChI is InChI=1S/C58H106N2O9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-51(62)60-49(52(63)50(61)43-39-34-32-30-28-16-14-12-10-8-6-4-2)47-68-58-55(66)53(64)54(65)56(69-58)57(67)59-46-45-48-41-37-36-38-42-48/h36-38,41-42,49-50,52-56,58,61,63-66H,3-35,39-40,43-47H2,1-2H3,(H,59,67)(H,60,62)/t49-,50+,52-,53-,54+,55+,56-,58-/m0/s1.

What are the key properties of (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-(2-phenylethyl)oxane-2-carboxamide?

(2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-(2-phenylethyl)oxane-2-carboxamide has a molecular weight of 975.49 g/mol, XLogP of 11.85, 47 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-(2-phenylethyl)oxane-2-carboxamide is sourced from PubChem (CID 122180684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).