methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[4-[2-[2-[[8-[2-[2-[[2-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoyl]amino]ethoxy]ethoxy]-3-[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]-5-oxooctanoyl]amino]ethoxy]ethoxy]butanoyl]-4-(acetyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate

C72H106N4O30 — CID 164958952

About methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[4-[2-[2-[[8-[2-[2-[[2-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoyl]amino]ethoxy]ethoxy]-3-[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]-5-oxooctanoyl]amino]ethoxy]ethoxy]butanoyl]-4-(acetyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[4-[2-[2-[[8-[2-[2-[[2-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoyl]amino]ethoxy]ethoxy]-3-[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]-5-oxooctanoyl]amino]ethoxy]ethoxy]butanoyl]-4-(acetyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate (PubChem CID 164958952) has the molecular formula C72H106N4O30 and a molecular weight of 1507.64 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[4-[2-[2-[[8-[2-[2-[[2-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoyl]amino]ethoxy]ethoxy]-3-[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]-5-oxooctanoyl]amino]ethoxy]ethoxy]butanoyl]-4-(acetyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[4-[2-[2-[[8-[2-[2-[[2-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoyl]amino]ethoxy]ethoxy]-3-[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]-5-oxooctanoyl]amino]ethoxy]ethoxy]butanoyl]-4-(acetyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate
• PubChem CID: 164958952
• Molecular Formula: C72H106N4O30
• Molecular Weight: 1507.64 g/mol
• Exact Mass: 1506.69
• IUPAC Name: methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[4-[2-[2-[[8-[2-[2-[[2-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoyl]amino]ethoxy]ethoxy]-3-[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]-5-oxooctanoyl]amino]ethoxy]ethoxy]butanoyl]-4-(acetyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H](Oc2ccc(COC(C)=O)cc2C(=O)CCCOCCOCCNC(=O)CC(CC(=O)CCCOCCOCCNC(=O)c2cc(COC(C)=O)ccc2O[C@@H]2O[C@H](C(=O)OC)[C@@H](C)[C@H](C)[C@H]2OC(C)=O)NC(=O)COCCOCCONC(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C
• InChI: InChI=1S/C72H106N4O30/c1-43-45(3)64(100-49(7)79)69(104-62(43)67(86)89-12)102-58-20-18-51(40-97-47(5)77)36-55(58)57(82)17-15-25-92-29-30-93-26-22-73-60(83)39-53(75-61(84)42-96-33-32-95-34-35-99-76-71(88)106-72(9,10)11)38-54(81)16-14-24-91-28-31-94-27-23-74-66(85)56-37-52(41-98-48(6)78)19-21-59(56)103-70-65(101-50(8)80)46(4)44(2)63(105-70)68(87)90-13/h18-21,36-37,43-46,53,62-65,69-70H,14-17,22-35,38-42H2,1-13H3,(H,73,83)(H,74,85)(H,75,84)(H,76,88)/t43-,44-,45-,46-,53?,62-,63-,64+,65+,69+,70+/m0/s1
• InChIKey: YVYPUKUEDIBDMS-PCBWBHLFSA-N
• XLogP: 4.45
• TPSA: 419.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 48
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1507.64
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[4-[2-[2-[[8-[2-[2-[[2-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoyl]amino]ethoxy]ethoxy]-3-[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]-5-oxooctanoyl]amino]ethoxy]ethoxy]butanoyl]-4-(acetyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[4-[2-[2-[[8-[2-[2-[[2-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoyl]amino]ethoxy]ethoxy]-3-[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]-5-oxooctanoyl]amino]ethoxy]ethoxy]butanoyl]-4-(acetyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate (CID 164958952) is methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[4-[2-[2-[[8-[2-[2-[[2-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoyl]amino]ethoxy]ethoxy]-3-[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]-5-oxooctanoyl]amino]ethoxy]ethoxy]butanoyl]-4-(acetyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[4-[2-[2-[[8-[2-[2-[[2-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoyl]amino]ethoxy]ethoxy]-3-[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]-5-oxooctanoyl]amino]ethoxy]ethoxy]butanoyl]-4-(acetyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[4-[2-[2-[[8-[2-[2-[[2-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoyl]amino]ethoxy]ethoxy]-3-[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]-5-oxooctanoyl]amino]ethoxy]ethoxy]butanoyl]-4-(acetyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(COC(C)=O)cc2C(=O)CCCOCCOCCNC(=O)CC(CC(=O)CCCOCCOCCNC(=O)c2cc(COC(C)=O)ccc2O[C@@H]2O[C@H](C(=O)OC)[C@@H](C)[C@H](C)[C@H]2OC(C)=O)NC(=O)COCCOCCONC(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C.

What is the InChIKey of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[4-[2-[2-[[8-[2-[2-[[2-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoyl]amino]ethoxy]ethoxy]-3-[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]-5-oxooctanoyl]amino]ethoxy]ethoxy]butanoyl]-4-(acetyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate?

The InChIKey is YVYPUKUEDIBDMS-PCBWBHLFSA-N. The full InChI is InChI=1S/C72H106N4O30/c1-43-45(3)64(100-49(7)79)69(104-62(43)67(86)89-12)102-58-20-18-51(40-97-47(5)77)36-55(58)57(82)17-15-25-92-29-30-93-26-22-73-60(83)39-53(75-61(84)42-96-33-32-95-34-35-99-76-71(88)106-72(9,10)11)38-54(81)16-14-24-91-28-31-94-27-23-74-66(85)56-37-52(41-98-48(6)78)19-21-59(56)103-70-65(101-50(8)80)46(4)44(2)63(105-70)68(87)90-13/h18-21,36-37,43-46,53,62-65,69-70H,14-17,22-35,38-42H2,1-13H3,(H,73,83)(H,74,85)(H,75,84)(H,76,88)/t43-,44-,45-,46-,53?,62-,63-,64+,65+,69+,70+/m0/s1.

What are the key properties of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[4-[2-[2-[[8-[2-[2-[[2-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoyl]amino]ethoxy]ethoxy]-3-[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]-5-oxooctanoyl]amino]ethoxy]ethoxy]butanoyl]-4-(acetyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate?

methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[4-[2-[2-[[8-[2-[2-[[2-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoyl]amino]ethoxy]ethoxy]-3-[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]-5-oxooctanoyl]amino]ethoxy]ethoxy]butanoyl]-4-(acetyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate has a molecular weight of 1507.64 g/mol, XLogP of 4.45, 48 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[4-[2-[2-[[8-[2-[2-[[2-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoyl]amino]ethoxy]ethoxy]-3-[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]-5-oxooctanoyl]amino]ethoxy]ethoxy]butanoyl]-4-(acetyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate is sourced from PubChem (CID 164958952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).