benzyl 4-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-pentadecyl-6-phenylmethoxybenzoyl]oxy-2-methyl-6-phenylmethoxybenzoate

C61H74O14 — CID 11600558

About benzyl 4-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-pentadecyl-6-phenylmethoxybenzoyl]oxy-2-methyl-6-phenylmethoxybenzoate

benzyl 4-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-pentadecyl-6-phenylmethoxybenzoyl]oxy-2-methyl-6-phenylmethoxybenzoate (PubChem CID 11600558) has the molecular formula C61H74O14 and a molecular weight of 1031.25 g/mol. Its IUPAC name is benzyl 4-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-pentadecyl-6-phenylmethoxybenzoyl]oxy-2-methyl-6-phenylmethoxybenzoate.

Molecular Properties

• Compound Name: benzyl 4-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-pentadecyl-6-phenylmethoxybenzoyl]oxy-2-methyl-6-phenylmethoxybenzoate
• PubChem CID: 11600558
• Molecular Formula: C61H74O14
• Molecular Weight: 1031.25 g/mol
• Exact Mass: 1030.51
• IUPAC Name: benzyl 4-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-pentadecyl-6-phenylmethoxybenzoyl]oxy-2-methyl-6-phenylmethoxybenzoate
• SMILES: CCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc(OCc2ccccc2)c1C(=O)Oc1cc(C)c(C(=O)OCc2ccccc2)c(OCc2ccccc2)c1
• InChI: InChI=1S/C61H74O14/c1-5-6-7-8-9-10-11-12-13-14-15-16-26-33-48-35-50(74-61-58(72-44(4)64)57(71-43(3)63)56(65)53(38-62)75-61)37-52(69-40-46-29-22-18-23-30-46)55(48)60(67)73-49-34-42(2)54(59(66)70-41-47-31-24-19-25-32-47)51(36-49)68-39-45-27-20-17-21-28-45/h17-25,27-32,34-37,53,56-58,61-62,65H,5-16,26,33,38-41H2,1-4H3/t53-,56-,57+,58-,61-/m1/s1
• InChIKey: QUPHBWFEAQFKIX-ZEPGLNBNSA-N
• XLogP: 11.68
• TPSA: 182.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.25
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-pentadecyl-6-phenylmethoxybenzoyl]oxy-2-methyl-6-phenylmethoxybenzoate?

The IUPAC name of benzyl 4-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-pentadecyl-6-phenylmethoxybenzoyl]oxy-2-methyl-6-phenylmethoxybenzoate (CID 11600558) is benzyl 4-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-pentadecyl-6-phenylmethoxybenzoyl]oxy-2-methyl-6-phenylmethoxybenzoate.

What is the SMILES notation for benzyl 4-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-pentadecyl-6-phenylmethoxybenzoyl]oxy-2-methyl-6-phenylmethoxybenzoate?

The canonical SMILES for benzyl 4-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-pentadecyl-6-phenylmethoxybenzoyl]oxy-2-methyl-6-phenylmethoxybenzoate is CCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc(OCc2ccccc2)c1C(=O)Oc1cc(C)c(C(=O)OCc2ccccc2)c(OCc2ccccc2)c1.

What is the InChIKey of benzyl 4-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-pentadecyl-6-phenylmethoxybenzoyl]oxy-2-methyl-6-phenylmethoxybenzoate?

The InChIKey is QUPHBWFEAQFKIX-ZEPGLNBNSA-N. The full InChI is InChI=1S/C61H74O14/c1-5-6-7-8-9-10-11-12-13-14-15-16-26-33-48-35-50(74-61-58(72-44(4)64)57(71-43(3)63)56(65)53(38-62)75-61)37-52(69-40-46-29-22-18-23-30-46)55(48)60(67)73-49-34-42(2)54(59(66)70-41-47-31-24-19-25-32-47)51(36-49)68-39-45-27-20-17-21-28-45/h17-25,27-32,34-37,53,56-58,61-62,65H,5-16,26,33,38-41H2,1-4H3/t53-,56-,57+,58-,61-/m1/s1.

What are the key properties of benzyl 4-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-pentadecyl-6-phenylmethoxybenzoyl]oxy-2-methyl-6-phenylmethoxybenzoate?

benzyl 4-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-pentadecyl-6-phenylmethoxybenzoyl]oxy-2-methyl-6-phenylmethoxybenzoate has a molecular weight of 1031.25 g/mol, XLogP of 11.68, 30 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-pentadecyl-6-phenylmethoxybenzoyl]oxy-2-methyl-6-phenylmethoxybenzoate is sourced from PubChem (CID 11600558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).