(2S,3R)-5,20-bis(3-hydroxyphenyl)-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol

C58H76N4O4 — CID 121284948

About (2S,3R)-5,20-bis(3-hydroxyphenyl)-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol

(2S,3R)-5,20-bis(3-hydroxyphenyl)-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol (PubChem CID 121284948) has the molecular formula C58H76N4O4 and a molecular weight of 893.27 g/mol. Its IUPAC name is (2S,3R)-5,20-bis(3-hydroxyphenyl)-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol.

Molecular Properties

• Compound Name: (2S,3R)-5,20-bis(3-hydroxyphenyl)-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol
• PubChem CID: 121284948
• Molecular Formula: C58H76N4O4
• Molecular Weight: 893.27 g/mol
• Exact Mass: 892.59
• IUPAC Name: (2S,3R)-5,20-bis(3-hydroxyphenyl)-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol
• SMILES: CCCCCCCCCCCCCc1c2nc(c(CCCCCCCCCCCCC)c3ccc([nH]3)c(-c3cccc(O)c3)c3nc(c(-c4cccc(O)c4)c4ccc1[nH]4)[C@@H](O)[C@H]3O)C=C2
• InChI: InChI=1S/C58H76N4O4/c1-3-5-7-9-11-13-15-17-19-21-23-31-45-47-33-34-48(59-47)46(32-24-22-20-18-16-14-12-10-8-6-4-2)50-36-38-52(61-50)54(42-28-26-30-44(64)40-42)56-58(66)57(65)55(62-56)53(51-37-35-49(45)60-51)41-27-25-29-43(63)39-41/h25-30,33-40,57-58,60-61,63-66H,3-24,31-32H2,1-2H3/b47-45-,48-46-,49-45-,50-46-,53-51-,54-52-,55-53-,56-54-/t57-,58+
• InChIKey: CZVXPLNFIXGQHV-FWCKHRMGSA-N
• XLogP: 15.70
• TPSA: 138.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.27
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5,20-bis(3-hydroxyphenyl)-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol?

The IUPAC name of (2S,3R)-5,20-bis(3-hydroxyphenyl)-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol (CID 121284948) is (2S,3R)-5,20-bis(3-hydroxyphenyl)-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol.

What is the SMILES notation for (2S,3R)-5,20-bis(3-hydroxyphenyl)-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol?

The canonical SMILES for (2S,3R)-5,20-bis(3-hydroxyphenyl)-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol is CCCCCCCCCCCCCc1c2nc(c(CCCCCCCCCCCCC)c3ccc([nH]3)c(-c3cccc(O)c3)c3nc(c(-c4cccc(O)c4)c4ccc1[nH]4)[C@@H](O)[C@H]3O)C=C2.

What is the InChIKey of (2S,3R)-5,20-bis(3-hydroxyphenyl)-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol?

The InChIKey is CZVXPLNFIXGQHV-FWCKHRMGSA-N. The full InChI is InChI=1S/C58H76N4O4/c1-3-5-7-9-11-13-15-17-19-21-23-31-45-47-33-34-48(59-47)46(32-24-22-20-18-16-14-12-10-8-6-4-2)50-36-38-52(61-50)54(42-28-26-30-44(64)40-42)56-58(66)57(65)55(62-56)53(51-37-35-49(45)60-51)41-27-25-29-43(63)39-41/h25-30,33-40,57-58,60-61,63-66H,3-24,31-32H2,1-2H3/b47-45-,48-46-,49-45-,50-46-,53-51-,54-52-,55-53-,56-54-/t57-,58+.

What are the key properties of (2S,3R)-5,20-bis(3-hydroxyphenyl)-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol?

(2S,3R)-5,20-bis(3-hydroxyphenyl)-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol has a molecular weight of 893.27 g/mol, XLogP of 15.70, 26 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-5,20-bis(3-hydroxyphenyl)-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol is sourced from PubChem (CID 121284948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).