2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[2-[10,15,20-tris(4-methylphenyl)-23,24-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide

C58H55N5O8 — CID 11513542

About 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[2-[10,15,20-tris(4-methylphenyl)-23,24-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide

2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[2-[10,15,20-tris(4-methylphenyl)-23,24-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide (PubChem CID 11513542) has the molecular formula C58H55N5O8 and a molecular weight of 950.11 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[2-[10,15,20-tris(4-methylphenyl)-23,24-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[2-[10,15,20-tris(4-methylphenyl)-23,24-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide
• PubChem CID: 11513542
• Molecular Formula: C58H55N5O8
• Molecular Weight: 950.11 g/mol
• Exact Mass: 949.41
• IUPAC Name: 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[2-[10,15,20-tris(4-methylphenyl)-23,24-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide
• SMILES: Cc1ccc(-c2c3nc(c(-c4ccccc4OCCCNC(=O)CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4nc(c(-c5ccc(C)cc5)c5ccc([nH]5)c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C58H55N5O8/c1-33-9-15-36(16-10-33)51-40-21-23-42(60-40)52(37-17-11-34(2)12-18-37)44-25-27-46(62-44)54(47-28-26-45(63-47)53(43-24-22-41(51)61-43)38-19-13-35(3)14-20-38)39-7-4-5-8-48(39)69-30-6-29-59-50(65)32-70-58-57(68)56(67)55(66)49(31-64)71-58/h4-5,7-28,49,55-58,60-61,64,66-68H,6,29-32H2,1-3H3,(H,59,65)/b51-40-,51-41-,52-42-,52-44-,53-43-,53-45-,54-46-,54-47-/t49-,55-,56+,57-,58+/m1/s1
• InChIKey: CEAXABDMRSYORB-MDTFGCMOSA-N
• XLogP: 8.95
• TPSA: 195.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.11
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[2-[10,15,20-tris(4-methylphenyl)-23,24-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide?

The IUPAC name of 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[2-[10,15,20-tris(4-methylphenyl)-23,24-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide (CID 11513542) is 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[2-[10,15,20-tris(4-methylphenyl)-23,24-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide.

What is the SMILES notation for 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[2-[10,15,20-tris(4-methylphenyl)-23,24-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide?

The canonical SMILES for 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[2-[10,15,20-tris(4-methylphenyl)-23,24-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide is Cc1ccc(-c2c3nc(c(-c4ccccc4OCCCNC(=O)CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4nc(c(-c5ccc(C)cc5)c5ccc([nH]5)c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[2-[10,15,20-tris(4-methylphenyl)-23,24-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide?

The InChIKey is CEAXABDMRSYORB-MDTFGCMOSA-N. The full InChI is InChI=1S/C58H55N5O8/c1-33-9-15-36(16-10-33)51-40-21-23-42(60-40)52(37-17-11-34(2)12-18-37)44-25-27-46(62-44)54(47-28-26-45(63-47)53(43-24-22-41(51)61-43)38-19-13-35(3)14-20-38)39-7-4-5-8-48(39)69-30-6-29-59-50(65)32-70-58-57(68)56(67)55(66)49(31-64)71-58/h4-5,7-28,49,55-58,60-61,64,66-68H,6,29-32H2,1-3H3,(H,59,65)/b51-40-,51-41-,52-42-,52-44-,53-43-,53-45-,54-46-,54-47-/t49-,55-,56+,57-,58+/m1/s1.

What are the key properties of 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[2-[10,15,20-tris(4-methylphenyl)-23,24-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide?

2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[2-[10,15,20-tris(4-methylphenyl)-23,24-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide has a molecular weight of 950.11 g/mol, XLogP of 8.95, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[2-[10,15,20-tris(4-methylphenyl)-23,24-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide is sourced from PubChem (CID 11513542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).