methyl 6-[(2S,3S,4S,5S,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-6-methyl-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxyhexanoate

C89H122N4O37 — CID 102469503

About methyl 6-[(2S,3S,4S,5S,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-6-methyl-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxyhexanoate

methyl 6-[(2S,3S,4S,5S,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-6-methyl-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxyhexanoate (PubChem CID 102469503) has the molecular formula C89H122N4O37 and a molecular weight of 1839.95 g/mol. Its IUPAC name is methyl 6-[(2S,3S,4S,5S,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-6-methyl-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxyhexanoate.

Molecular Properties

• Compound Name: methyl 6-[(2S,3S,4S,5S,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-6-methyl-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxyhexanoate
• PubChem CID: 102469503
• Molecular Formula: C89H122N4O37
• Molecular Weight: 1839.95 g/mol
• Exact Mass: 1838.78
• IUPAC Name: methyl 6-[(2S,3S,4S,5S,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-6-methyl-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxyhexanoate
• SMILES: COC(=O)CCCCCO[C@H]1O[C@H](C)[C@@H](NC(=O)[C@@H](CCOC(C)=O)OC(C)=O)[C@H](O)[C@@H]1O[C@H]1O[C@H](C)[C@@H](NC(=O)[C@@H](CCOC(C)=O)OC(C)=O)[C@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](C)[C@@H](NC(=O)[C@@H](CCOC(C)=O)OC(C)=O)[C@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](C)[C@@H](NC(=O)[C@@H](CCOC(C)=O)OC(C)=O)[C@H](OCc2ccccc2)[C@@H]1OC(=O)CCC(C)=O
• InChI: InChI=1S/C89H122N4O37/c1-48(94)34-35-69(104)127-79-75(116-45-61-27-19-15-20-28-61)71(91-83(107)65(124-58(11)100)37-42-112-54(7)96)50(3)120-87(79)129-81-77(118-47-63-31-23-17-24-32-63)73(93-85(109)67(126-60(13)102)39-44-114-56(9)98)52(5)122-89(81)130-80-76(117-46-62-29-21-16-22-30-62)72(92-84(108)66(125-59(12)101)38-43-113-55(8)97)51(4)121-88(80)128-78-74(105)70(90-82(106)64(123-57(10)99)36-41-111-53(6)95)49(2)119-86(78)115-40-26-18-25-33-68(103)110-14/h15-17,19-24,27-32,49-52,64-67,70-81,86-89,105H,18,25-26,33-47H2,1-14H3,(H,90,106)(H,91,107)(H,92,108)(H,93,109)/t49-,50-,51-,52-,64-,65-,66-,67-,70-,71-,72-,73-,74+,75+,76+,77+,78+,79+,80+,81+,86+,87-,88-,89-/m1/s1
• InChIKey: CGWOLMVRAZOJJU-AJMQKIHBSA-N
• XLogP: 3.75
• TPSA: 518.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 50
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1839.95
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

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 methyl 6-[(2S,3S,4S,5S,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-6-methyl-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxyhexanoate?

The IUPAC name of methyl 6-[(2S,3S,4S,5S,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-6-methyl-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxyhexanoate (CID 102469503) is methyl 6-[(2S,3S,4S,5S,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-6-methyl-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxyhexanoate.

What is the SMILES notation for methyl 6-[(2S,3S,4S,5S,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-6-methyl-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxyhexanoate?

The canonical SMILES for methyl 6-[(2S,3S,4S,5S,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-6-methyl-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxyhexanoate is COC(=O)CCCCCO[C@H]1O[C@H](C)[C@@H](NC(=O)[C@@H](CCOC(C)=O)OC(C)=O)[C@H](O)[C@@H]1O[C@H]1O[C@H](C)[C@@H](NC(=O)[C@@H](CCOC(C)=O)OC(C)=O)[C@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](C)[C@@H](NC(=O)[C@@H](CCOC(C)=O)OC(C)=O)[C@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](C)[C@@H](NC(=O)[C@@H](CCOC(C)=O)OC(C)=O)[C@H](OCc2ccccc2)[C@@H]1OC(=O)CCC(C)=O.

What is the InChIKey of methyl 6-[(2S,3S,4S,5S,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-6-methyl-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxyhexanoate?

The InChIKey is CGWOLMVRAZOJJU-AJMQKIHBSA-N. The full InChI is InChI=1S/C89H122N4O37/c1-48(94)34-35-69(104)127-79-75(116-45-61-27-19-15-20-28-61)71(91-83(107)65(124-58(11)100)37-42-112-54(7)96)50(3)120-87(79)129-81-77(118-47-63-31-23-17-24-32-63)73(93-85(109)67(126-60(13)102)39-44-114-56(9)98)52(5)122-89(81)130-80-76(117-46-62-29-21-16-22-30-62)72(92-84(108)66(125-59(12)101)38-43-113-55(8)97)51(4)121-88(80)128-78-74(105)70(90-82(106)64(123-57(10)99)36-41-111-53(6)95)49(2)119-86(78)115-40-26-18-25-33-68(103)110-14/h15-17,19-24,27-32,49-52,64-67,70-81,86-89,105H,18,25-26,33-47H2,1-14H3,(H,90,106)(H,91,107)(H,92,108)(H,93,109)/t49-,50-,51-,52-,64-,65-,66-,67-,70-,71-,72-,73-,74+,75+,76+,77+,78+,79+,80+,81+,86+,87-,88-,89-/m1/s1.

What are the key properties of methyl 6-[(2S,3S,4S,5S,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-6-methyl-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxyhexanoate?

methyl 6-[(2S,3S,4S,5S,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-6-methyl-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxyhexanoate has a molecular weight of 1839.95 g/mol, XLogP of 3.75, 50 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(2S,3S,4S,5S,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-6-methyl-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxyhexanoate is sourced from PubChem (CID 102469503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).