[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[5,10,10,15,20,20-hexamethyl-15-[[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-21,22,23,24-tetrahydroporphyrin-5-yl]methyl]oxan-2-yl]methyl acetate

C56H72N4O18 — CID 51033014

About [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[5,10,10,15,20,20-hexamethyl-15-[[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-21,22,23,24-tetrahydroporphyrin-5-yl]methyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[5,10,10,15,20,20-hexamethyl-15-[[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-21,22,23,24-tetrahydroporphyrin-5-yl]methyl]oxan-2-yl]methyl acetate (PubChem CID 51033014) has the molecular formula C56H72N4O18 and a molecular weight of 1089.20 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[5,10,10,15,20,20-hexamethyl-15-[[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-21,22,23,24-tetrahydroporphyrin-5-yl]methyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[5,10,10,15,20,20-hexamethyl-15-[[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-21,22,23,24-tetrahydroporphyrin-5-yl]methyl]oxan-2-yl]methyl acetate
• PubChem CID: 51033014
• Molecular Formula: C56H72N4O18
• Molecular Weight: 1089.20 g/mol
• Exact Mass: 1088.48
• IUPAC Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[5,10,10,15,20,20-hexamethyl-15-[[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-21,22,23,24-tetrahydroporphyrin-5-yl]methyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](CC2(C)c3ccc([nH]3)C(C)(C)c3ccc([nH]3)C(C)(C[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3ccc([nH]3)C(C)(C)c3ccc2[nH]3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C56H72N4O18/c1-27(61)69-25-37-49(73-31(5)65)51(75-33(7)67)47(71-29(3)63)35(77-37)23-55(13)43-19-15-39(57-43)53(9,10)41-17-21-45(59-41)56(14,46-22-18-42(60-46)54(11,12)40-16-20-44(55)58-40)24-36-48(72-30(4)64)52(76-34(8)68)50(74-32(6)66)38(78-36)26-70-28(2)62/h15-22,35-38,47-52,57-60H,23-26H2,1-14H3/t35-,36-,37+,38+,47-,48-,49+,50+,51+,52+,55?,56?/m0/s1
• InChIKey: FICPPIUXBWFTRE-JGEWXQCBSA-N
• XLogP: 5.61
• TPSA: 292.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.20
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[5,10,10,15,20,20-hexamethyl-15-[[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-21,22,23,24-tetrahydroporphyrin-5-yl]methyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[5,10,10,15,20,20-hexamethyl-15-[[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-21,22,23,24-tetrahydroporphyrin-5-yl]methyl]oxan-2-yl]methyl acetate (CID 51033014) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[5,10,10,15,20,20-hexamethyl-15-[[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-21,22,23,24-tetrahydroporphyrin-5-yl]methyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[5,10,10,15,20,20-hexamethyl-15-[[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-21,22,23,24-tetrahydroporphyrin-5-yl]methyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[5,10,10,15,20,20-hexamethyl-15-[[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-21,22,23,24-tetrahydroporphyrin-5-yl]methyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](CC2(C)c3ccc([nH]3)C(C)(C)c3ccc([nH]3)C(C)(C[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3ccc([nH]3)C(C)(C)c3ccc2[nH]3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[5,10,10,15,20,20-hexamethyl-15-[[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-21,22,23,24-tetrahydroporphyrin-5-yl]methyl]oxan-2-yl]methyl acetate?

The InChIKey is FICPPIUXBWFTRE-JGEWXQCBSA-N. The full InChI is InChI=1S/C56H72N4O18/c1-27(61)69-25-37-49(73-31(5)65)51(75-33(7)67)47(71-29(3)63)35(77-37)23-55(13)43-19-15-39(57-43)53(9,10)41-17-21-45(59-41)56(14,46-22-18-42(60-46)54(11,12)40-16-20-44(55)58-40)24-36-48(72-30(4)64)52(76-34(8)68)50(74-32(6)66)38(78-36)26-70-28(2)62/h15-22,35-38,47-52,57-60H,23-26H2,1-14H3/t35-,36-,37+,38+,47-,48-,49+,50+,51+,52+,55?,56?/m0/s1.

What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[5,10,10,15,20,20-hexamethyl-15-[[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-21,22,23,24-tetrahydroporphyrin-5-yl]methyl]oxan-2-yl]methyl acetate?

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[5,10,10,15,20,20-hexamethyl-15-[[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-21,22,23,24-tetrahydroporphyrin-5-yl]methyl]oxan-2-yl]methyl acetate has a molecular weight of 1089.20 g/mol, XLogP of 5.61, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[5,10,10,15,20,20-hexamethyl-15-[[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-21,22,23,24-tetrahydroporphyrin-5-yl]methyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 51033014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).