[(3S,4S,6S)-6-[(4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3R,4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-5-azido-6-[(3R,4S,6R)-2,5-dimethyl-6-pent-4-ynoxy-4-phenylmethoxyoxan-3-yl]oxy-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;tris(carbon dioxide)

C78H103N9O27 — CID 123666092

About [(3S,4S,6S)-6-[(4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3R,4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-5-azido-6-[(3R,4S,6R)-2,5-dimethyl-6-pent-4-ynoxy-4-phenylmethoxyoxan-3-yl]oxy-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;tris(carbon dioxide)

[(3S,4S,6S)-6-[(4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3R,4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-5-azido-6-[(3R,4S,6R)-2,5-dimethyl-6-pent-4-ynoxy-4-phenylmethoxyoxan-3-yl]oxy-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;tris(carbon dioxide) (PubChem CID 123666092) has the molecular formula C78H103N9O27 and a molecular weight of 1598.72 g/mol. Its IUPAC name is [(3S,4S,6S)-6-[(4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3R,4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-5-azido-6-[(3R,4S,6R)-2,5-dimethyl-6-pent-4-ynoxy-4-phenylmethoxyoxan-3-yl]oxy-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;tris(carbon dioxide).

Molecular Properties

• Compound Name: [(3S,4S,6S)-6-[(4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3R,4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-5-azido-6-[(3R,4S,6R)-2,5-dimethyl-6-pent-4-ynoxy-4-phenylmethoxyoxan-3-yl]oxy-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;tris(carbon dioxide)
• PubChem CID: 123666092
• Molecular Formula: C78H103N9O27
• Molecular Weight: 1598.72 g/mol
• Exact Mass: 1597.70
• IUPAC Name: [(3S,4S,6S)-6-[(4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3R,4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-5-azido-6-[(3R,4S,6R)-2,5-dimethyl-6-pent-4-ynoxy-4-phenylmethoxyoxan-3-yl]oxy-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;tris(carbon dioxide)
• SMILES: C#CCCCO[C@@H]1OC(C)[C@@H](O[C@@H]2OC(COC(C)=O)[C@@H](O[C@@H]3OC(C)[C@@H](O[C@@H]4OC(COC(C)=O)[C@@H](O[C@@H]5OC(C)C(O[C@@H]6OC(COC(C)=O)[C@@H](C)[C@H](C)C6N=[N+]=[N-])[C@@H](OCc6ccccc6)C5C)[C@H](C)C4N=[N+]=[N-])[C@@H](OCc4ccccc4)C3C)[C@H](C)C2N=[N+]=[N-])[C@@H](OCc2ccccc2)C1C.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C75H103N9O21.3CO2/c1-15-16-26-33-88-70-44(6)64(92-34-53-27-20-17-21-28-53)67(47(9)95-70)104-74-60(80-83-77)42(4)62(57(99-74)38-90-51(13)86)102-72-46(8)66(94-36-55-31-24-19-25-32-55)69(49(11)97-72)105-75-61(81-84-78)43(5)63(58(100-75)39-91-52(14)87)101-71-45(7)65(93-35-54-29-22-18-23-30-54)68(48(10)96-71)103-73-59(79-82-76)41(3)40(2)56(98-73)37-89-50(12)85;3*2-1-3/h1,17-25,27-32,40-49,56-75H,16,26,33-39H2,2-14H3;;;/t40-,41-,42+,43+,44?,45?,46?,47?,48?,49?,56?,57?,58?,59?,60?,61?,62-,63-,64-,65-,66-,67+,68?,69+,70+,71-,72-,73-,74-,75-;;;/m0.../s1
• InChIKey: VJMFWGPDDTWULC-VAZNRIPRSA-N
• XLogP: 9.94
• TPSA: 466.05 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 32
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1598.72
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-6-[(4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3R,4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-5-azido-6-[(3R,4S,6R)-2,5-dimethyl-6-pent-4-ynoxy-4-phenylmethoxyoxan-3-yl]oxy-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;tris(carbon dioxide)?

The IUPAC name of [(3S,4S,6S)-6-[(4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3R,4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-5-azido-6-[(3R,4S,6R)-2,5-dimethyl-6-pent-4-ynoxy-4-phenylmethoxyoxan-3-yl]oxy-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;tris(carbon dioxide) (CID 123666092) is [(3S,4S,6S)-6-[(4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3R,4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-5-azido-6-[(3R,4S,6R)-2,5-dimethyl-6-pent-4-ynoxy-4-phenylmethoxyoxan-3-yl]oxy-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;tris(carbon dioxide).

What is the SMILES notation for [(3S,4S,6S)-6-[(4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3R,4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-5-azido-6-[(3R,4S,6R)-2,5-dimethyl-6-pent-4-ynoxy-4-phenylmethoxyoxan-3-yl]oxy-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;tris(carbon dioxide)?

The canonical SMILES for [(3S,4S,6S)-6-[(4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3R,4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-5-azido-6-[(3R,4S,6R)-2,5-dimethyl-6-pent-4-ynoxy-4-phenylmethoxyoxan-3-yl]oxy-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;tris(carbon dioxide) is C#CCCCO[C@@H]1OC(C)[C@@H](O[C@@H]2OC(COC(C)=O)[C@@H](O[C@@H]3OC(C)[C@@H](O[C@@H]4OC(COC(C)=O)[C@@H](O[C@@H]5OC(C)C(O[C@@H]6OC(COC(C)=O)[C@@H](C)[C@H](C)C6N=[N+]=[N-])[C@@H](OCc6ccccc6)C5C)[C@H](C)C4N=[N+]=[N-])[C@@H](OCc4ccccc4)C3C)[C@H](C)C2N=[N+]=[N-])[C@@H](OCc2ccccc2)C1C.O=C=O.O=C=O.O=C=O.

What is the InChIKey of [(3S,4S,6S)-6-[(4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3R,4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-5-azido-6-[(3R,4S,6R)-2,5-dimethyl-6-pent-4-ynoxy-4-phenylmethoxyoxan-3-yl]oxy-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;tris(carbon dioxide)?

The InChIKey is VJMFWGPDDTWULC-VAZNRIPRSA-N. The full InChI is InChI=1S/C75H103N9O21.3CO2/c1-15-16-26-33-88-70-44(6)64(92-34-53-27-20-17-21-28-53)67(47(9)95-70)104-74-60(80-83-77)42(4)62(57(99-74)38-90-51(13)86)102-72-46(8)66(94-36-55-31-24-19-25-32-55)69(49(11)97-72)105-75-61(81-84-78)43(5)63(58(100-75)39-91-52(14)87)101-71-45(7)65(93-35-54-29-22-18-23-30-54)68(48(10)96-71)103-73-59(79-82-76)41(3)40(2)56(98-73)37-89-50(12)85;3*2-1-3/h1,17-25,27-32,40-49,56-75H,16,26,33-39H2,2-14H3;;;/t40-,41-,42+,43+,44?,45?,46?,47?,48?,49?,56?,57?,58?,59?,60?,61?,62-,63-,64-,65-,66-,67+,68?,69+,70+,71-,72-,73-,74-,75-;;;/m0.../s1.

What are the key properties of [(3S,4S,6S)-6-[(4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3R,4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-5-azido-6-[(3R,4S,6R)-2,5-dimethyl-6-pent-4-ynoxy-4-phenylmethoxyoxan-3-yl]oxy-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;tris(carbon dioxide)?

[(3S,4S,6S)-6-[(4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3R,4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-5-azido-6-[(3R,4S,6R)-2,5-dimethyl-6-pent-4-ynoxy-4-phenylmethoxyoxan-3-yl]oxy-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;tris(carbon dioxide) has a molecular weight of 1598.72 g/mol, XLogP of 9.94, 32 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6S)-6-[(4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3R,4S,6S)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-5-azido-6-[(3R,4S,6R)-2,5-dimethyl-6-pent-4-ynoxy-4-phenylmethoxyoxan-3-yl]oxy-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-4-methyloxan-3-yl]oxy-2,5-dimethyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;tris(carbon dioxide) is sourced from PubChem (CID 123666092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).