[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2,2-bis(acetyloxymethyl)-3-hexadecoxypropoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate

C43H74O17 — CID 11007411

About [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2,2-bis(acetyloxymethyl)-3-hexadecoxypropoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2,2-bis(acetyloxymethyl)-3-hexadecoxypropoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 11007411) has the molecular formula C43H74O17 and a molecular weight of 863.05 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2,2-bis(acetyloxymethyl)-3-hexadecoxypropoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2,2-bis(acetyloxymethyl)-3-hexadecoxypropoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
• PubChem CID: 11007411
• Molecular Formula: C43H74O17
• Molecular Weight: 863.05 g/mol
• Exact Mass: 862.49
• IUPAC Name: [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2,2-bis(acetyloxymethyl)-3-hexadecoxypropoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
• SMILES: CCCCCCCCCCCCCCCCOCC(COCCOCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)(COC(C)=O)COC(C)=O
• InChI: InChI=1S/C43H74O17/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-51-28-43(30-55-33(3)45,31-56-34(4)46)29-52-24-23-50-25-26-53-42-41(59-37(7)49)40(58-36(6)48)39(57-35(5)47)38(60-42)27-54-32(2)44/h38-42H,8-31H2,1-7H3/t38-,39-,40+,41+,42+/m1/s1
• InChIKey: MSXLIUOPBWFCSC-LPAYBXTFSA-N
• XLogP: 5.73
• TPSA: 203.95 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.05
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2,2-bis(acetyloxymethyl)-3-hexadecoxypropoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2,2-bis(acetyloxymethyl)-3-hexadecoxypropoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate (CID 11007411) is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2,2-bis(acetyloxymethyl)-3-hexadecoxypropoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2,2-bis(acetyloxymethyl)-3-hexadecoxypropoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2,2-bis(acetyloxymethyl)-3-hexadecoxypropoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate is CCCCCCCCCCCCCCCCOCC(COCCOCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)(COC(C)=O)COC(C)=O.

What is the InChIKey of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2,2-bis(acetyloxymethyl)-3-hexadecoxypropoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

The InChIKey is MSXLIUOPBWFCSC-LPAYBXTFSA-N. The full InChI is InChI=1S/C43H74O17/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-51-28-43(30-55-33(3)45,31-56-34(4)46)29-52-24-23-50-25-26-53-42-41(59-37(7)49)40(58-36(6)48)39(57-35(5)47)38(60-42)27-54-32(2)44/h38-42H,8-31H2,1-7H3/t38-,39-,40+,41+,42+/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2,2-bis(acetyloxymethyl)-3-hexadecoxypropoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2,2-bis(acetyloxymethyl)-3-hexadecoxypropoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 863.05 g/mol, XLogP of 5.73, 35 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2,2-bis(acetyloxymethyl)-3-hexadecoxypropoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11007411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).