[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(Z,2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]octadec-8-enoxy]oxan-2-yl]methyl acetate

C64H111NO17 — CID 11274823

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(Z,2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]octadec-8-enoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(Z,2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]octadec-8-enoxy]oxan-2-yl]methyl acetate (PubChem CID 11274823) has the molecular formula C64H111NO17 and a molecular weight of 1166.58 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(Z,2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]octadec-8-enoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(Z,2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]octadec-8-enoxy]oxan-2-yl]methyl acetate
• PubChem CID: 11274823
• Molecular Formula: C64H111NO17
• Molecular Weight: 1166.58 g/mol
• Exact Mass: 1165.79
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(Z,2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]octadec-8-enoxy]oxan-2-yl]methyl acetate
• SMILES: CCCCCCCCC/C=C\CCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)NC(=O)[C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)OC(C)=O
• InChI: InChI=1S/C64H111NO17/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-57(77-50(5)68)63(73)65-55(59(78-51(6)69)56(76-49(4)67)44-42-40-38-36-34-23-21-19-17-15-13-11-2)46-75-64-62(81-54(9)72)61(80-53(8)71)60(79-52(7)70)58(82-64)47-74-48(3)66/h36,38,55-62,64H,10-35,37,39-47H2,1-9H3,(H,65,73)/b38-36-/t55-,56+,57+,58+,59-,60+,61-,62+,64+/m0/s1
• InChIKey: RYDQJWQKCWGRBF-NGGJBFPSSA-N
• XLogP: 13.23
• TPSA: 231.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 50
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.58
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(Z,2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]octadec-8-enoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(Z,2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]octadec-8-enoxy]oxan-2-yl]methyl acetate (CID 11274823) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(Z,2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]octadec-8-enoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(Z,2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]octadec-8-enoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(Z,2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]octadec-8-enoxy]oxan-2-yl]methyl acetate is CCCCCCCCC/C=C\CCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)NC(=O)[C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(Z,2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]octadec-8-enoxy]oxan-2-yl]methyl acetate?

The InChIKey is RYDQJWQKCWGRBF-NGGJBFPSSA-N. The full InChI is InChI=1S/C64H111NO17/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-57(77-50(5)68)63(73)65-55(59(78-51(6)69)56(76-49(4)67)44-42-40-38-36-34-23-21-19-17-15-13-11-2)46-75-64-62(81-54(9)72)61(80-53(8)71)60(79-52(7)70)58(82-64)47-74-48(3)66/h36,38,55-62,64H,10-35,37,39-47H2,1-9H3,(H,65,73)/b38-36-/t55-,56+,57+,58+,59-,60+,61-,62+,64+/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(Z,2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]octadec-8-enoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(Z,2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]octadec-8-enoxy]oxan-2-yl]methyl acetate has a molecular weight of 1166.58 g/mol, XLogP of 13.23, 50 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(Z,2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]octadec-8-enoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11274823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).