(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol

C53H46N4O6 — CID 136674025

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol (PubChem CID 136674025) has the molecular formula C53H46N4O6 and a molecular weight of 834.97 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol
• PubChem CID: 136674025
• Molecular Formula: C53H46N4O6
• Molecular Weight: 834.97 g/mol
• Exact Mass: 834.34
• IUPAC Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol
• SMILES: Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C53H46N4O6/c1-29-4-10-32(11-5-29)46-37-20-22-39(54-37)47(33-12-6-30(2)7-13-33)41-24-26-43(56-41)49(35-16-18-36(19-17-35)62-53-52(61)51(60)50(59)45(28-58)63-53)44-27-25-42(57-44)48(40-23-21-38(46)55-40)34-14-8-31(3)9-15-34/h4-27,45,50-54,57-61H,28H2,1-3H3/b46-37-,46-38-,47-39-,47-41-,48-40-,48-42-,49-43-,49-44-/t45-,50-,51+,52-,53-/m1/s1
• InChIKey: RJFNZUXBKARPHM-CYQYSIMESA-N
• XLogP: 9.43
• TPSA: 156.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.97
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol (CID 136674025) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol is Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol?

The InChIKey is RJFNZUXBKARPHM-CYQYSIMESA-N. The full InChI is InChI=1S/C53H46N4O6/c1-29-4-10-32(11-5-29)46-37-20-22-39(54-37)47(33-12-6-30(2)7-13-33)41-24-26-43(56-41)49(35-16-18-36(19-17-35)62-53-52(61)51(60)50(59)45(28-58)63-53)44-27-25-42(57-44)48(40-23-21-38(46)55-40)34-14-8-31(3)9-15-34/h4-27,45,50-54,57-61H,28H2,1-3H3/b46-37-,46-38-,47-39-,47-41-,48-40-,48-42-,49-43-,49-44-/t45-,50-,51+,52-,53-/m1/s1.

What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol?

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol has a molecular weight of 834.97 g/mol, XLogP of 9.43, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 136674025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).