[(2R,4S,5R)-2-[(2R,4S,5R)-2-[[(6S,8S,8aR)-6-[(2R,4S,5S)-2-[(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-7-butoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibutoxy-6-ethyloxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate

C80H131N3O20 — CID 163817071

About [(2R,4S,5R)-2-[(2R,4S,5R)-2-[[(6S,8S,8aR)-6-[(2R,4S,5S)-2-[(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-7-butoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibutoxy-6-ethyloxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate

[(2R,4S,5R)-2-[(2R,4S,5R)-2-[[(6S,8S,8aR)-6-[(2R,4S,5S)-2-[(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-7-butoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibutoxy-6-ethyloxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate (PubChem CID 163817071) has the molecular formula C80H131N3O20 and a molecular weight of 1454.93 g/mol. Its IUPAC name is [(2R,4S,5R)-2-[(2R,4S,5R)-2-[[(6S,8S,8aR)-6-[(2R,4S,5S)-2-[(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-7-butoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibutoxy-6-ethyloxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-2-[(2R,4S,5R)-2-[[(6S,8S,8aR)-6-[(2R,4S,5S)-2-[(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-7-butoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibutoxy-6-ethyloxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate
• PubChem CID: 163817071
• Molecular Formula: C80H131N3O20
• Molecular Weight: 1454.93 g/mol
• Exact Mass: 1453.93
• IUPAC Name: [(2R,4S,5R)-2-[(2R,4S,5R)-2-[[(6S,8S,8aR)-6-[(2R,4S,5S)-2-[(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-7-butoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibutoxy-6-ethyloxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate
• SMILES: CCCCOCC1O[C@H](OC2[C@@H](O[C@@H]3C(OCCCC)[C@H](OC4[C@@H](OC5[C@@H](OCCCCCN=[N+]=[N-])OC(CC)[C@@H](C)[C@@H]5C)OC(CC)[C@@H](C)[C@@H]4C)OC4COC(c5ccccc5)O[C@H]43)OC(CC)[C@@H](OCCCC)[C@@H]2OCCCC)C(OC(=O)c2ccccc2)[C@@H](OCCCC)[C@@H]1OCCCC
• InChI: InChI=1S/C80H131N3O20/c1-14-23-43-85-50-61-66(87-45-25-16-3)69(89-47-27-18-5)72(98-74(84)56-38-32-29-33-39-56)79(96-61)103-73-68(88-46-26-17-4)65(86-44-24-15-2)60(22-9)95-80(73)102-70-67-62(51-92-75(101-67)57-40-34-30-35-41-57)97-78(71(70)90-48-28-19-6)100-64-55(13)53(11)59(21-8)94-77(64)99-63-54(12)52(10)58(20-7)93-76(63)91-49-37-31-36-42-82-83-81/h29-30,32-35,38-41,52-55,58-73,75-80H,14-28,31,36-37,42-51H2,1-13H3/t52-,53-,54-,55-,58?,59?,60?,61?,62?,63?,64?,65+,66+,67+,68-,69-,70-,71?,72?,73?,75?,76-,77+,78-,79+,80+/m0/s1
• InChIKey: NSGKNSBLVDHGCZ-WCHBCRRRSA-N
• XLogP: 15.51
• TPSA: 241.20 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 46
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1454.93
LogP ≤ 5	15.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-2-[(2R,4S,5R)-2-[[(6S,8S,8aR)-6-[(2R,4S,5S)-2-[(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-7-butoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibutoxy-6-ethyloxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate?

The IUPAC name of [(2R,4S,5R)-2-[(2R,4S,5R)-2-[[(6S,8S,8aR)-6-[(2R,4S,5S)-2-[(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-7-butoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibutoxy-6-ethyloxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate (CID 163817071) is [(2R,4S,5R)-2-[(2R,4S,5R)-2-[[(6S,8S,8aR)-6-[(2R,4S,5S)-2-[(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-7-butoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibutoxy-6-ethyloxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate.

What is the SMILES notation for [(2R,4S,5R)-2-[(2R,4S,5R)-2-[[(6S,8S,8aR)-6-[(2R,4S,5S)-2-[(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-7-butoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibutoxy-6-ethyloxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate?

The canonical SMILES for [(2R,4S,5R)-2-[(2R,4S,5R)-2-[[(6S,8S,8aR)-6-[(2R,4S,5S)-2-[(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-7-butoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibutoxy-6-ethyloxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate is CCCCOCC1O[C@H](OC2[C@@H](O[C@@H]3C(OCCCC)[C@H](OC4[C@@H](OC5[C@@H](OCCCCCN=[N+]=[N-])OC(CC)[C@@H](C)[C@@H]5C)OC(CC)[C@@H](C)[C@@H]4C)OC4COC(c5ccccc5)O[C@H]43)OC(CC)[C@@H](OCCCC)[C@@H]2OCCCC)C(OC(=O)c2ccccc2)[C@@H](OCCCC)[C@@H]1OCCCC.

What is the InChIKey of [(2R,4S,5R)-2-[(2R,4S,5R)-2-[[(6S,8S,8aR)-6-[(2R,4S,5S)-2-[(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-7-butoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibutoxy-6-ethyloxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate?

The InChIKey is NSGKNSBLVDHGCZ-WCHBCRRRSA-N. The full InChI is InChI=1S/C80H131N3O20/c1-14-23-43-85-50-61-66(87-45-25-16-3)69(89-47-27-18-5)72(98-74(84)56-38-32-29-33-39-56)79(96-61)103-73-68(88-46-26-17-4)65(86-44-24-15-2)60(22-9)95-80(73)102-70-67-62(51-92-75(101-67)57-40-34-30-35-41-57)97-78(71(70)90-48-28-19-6)100-64-55(13)53(11)59(21-8)94-77(64)99-63-54(12)52(10)58(20-7)93-76(63)91-49-37-31-36-42-82-83-81/h29-30,32-35,38-41,52-55,58-73,75-80H,14-28,31,36-37,42-51H2,1-13H3/t52-,53-,54-,55-,58?,59?,60?,61?,62?,63?,64?,65+,66+,67+,68-,69-,70-,71?,72?,73?,75?,76-,77+,78-,79+,80+/m0/s1.

What are the key properties of [(2R,4S,5R)-2-[(2R,4S,5R)-2-[[(6S,8S,8aR)-6-[(2R,4S,5S)-2-[(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-7-butoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibutoxy-6-ethyloxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate?

[(2R,4S,5R)-2-[(2R,4S,5R)-2-[[(6S,8S,8aR)-6-[(2R,4S,5S)-2-[(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-7-butoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibutoxy-6-ethyloxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate has a molecular weight of 1454.93 g/mol, XLogP of 15.51, 46 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-2-[(2R,4S,5R)-2-[[(6S,8S,8aR)-6-[(2R,4S,5S)-2-[(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-7-butoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibutoxy-6-ethyloxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 163817071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).