[(3R,6R)-5-acetamido-6-[5-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]propylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

C66H105N7O30 — CID 148770625

About [(3R,6R)-5-acetamido-6-[5-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]propylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

[(3R,6R)-5-acetamido-6-[5-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]propylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 148770625) has the molecular formula C66H105N7O30 and a molecular weight of 1476.58 g/mol. Its IUPAC name is [(3R,6R)-5-acetamido-6-[5-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]propylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,6R)-5-acetamido-6-[5-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]propylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 148770625
• Molecular Formula: C66H105N7O30
• Molecular Weight: 1476.58 g/mol
• Exact Mass: 1475.69
• IUPAC Name: [(3R,6R)-5-acetamido-6-[5-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]propylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)NC1C(OC(C)=O)[C@@H](OC(C)=O)C(COC(C)=O)O[C@H]1OCCCCC(=O)NCCCNCCCN(CCCNC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1NC(C)=O)C(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1NC(C)=O
• InChI: InChI=1S/C66H105N7O30/c1-37(74)70-55-61(98-46(10)83)58(95-43(7)80)49(34-92-40(4)77)101-64(55)89-31-16-13-22-52(86)68-27-19-25-67-26-20-29-73(54(88)24-15-18-33-91-66-57(72-39(3)76)63(100-48(12)85)60(97-45(9)82)51(103-66)36-94-42(6)79)30-21-28-69-53(87)23-14-17-32-90-65-56(71-38(2)75)62(99-47(11)84)59(96-44(8)81)50(102-65)35-93-41(5)78/h49-51,55-67H,13-36H2,1-12H3,(H,68,86)(H,69,87)(H,70,74)(H,71,75)(H,72,76)/t49?,50?,51?,55?,56?,57?,58-,59-,60-,61?,62?,63?,64+,65+,66+/m0/s1
• InChIKey: OIIHJNBWSVUIPJ-AWCOJAICSA-N
• XLogP: -0.66
• TPSA: 469.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 45
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1476.58
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

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 [(3R,6R)-5-acetamido-6-[5-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]propylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(3R,6R)-5-acetamido-6-[5-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]propylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 148770625) is [(3R,6R)-5-acetamido-6-[5-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]propylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,6R)-5-acetamido-6-[5-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]propylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,6R)-5-acetamido-6-[5-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]propylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is CC(=O)NC1C(OC(C)=O)[C@@H](OC(C)=O)C(COC(C)=O)O[C@H]1OCCCCC(=O)NCCCNCCCN(CCCNC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1NC(C)=O)C(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1NC(C)=O.

What is the InChIKey of [(3R,6R)-5-acetamido-6-[5-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]propylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is OIIHJNBWSVUIPJ-AWCOJAICSA-N. The full InChI is InChI=1S/C66H105N7O30/c1-37(74)70-55-61(98-46(10)83)58(95-43(7)80)49(34-92-40(4)77)101-64(55)89-31-16-13-22-52(86)68-27-19-25-67-26-20-29-73(54(88)24-15-18-33-91-66-57(72-39(3)76)63(100-48(12)85)60(97-45(9)82)51(103-66)36-94-42(6)79)30-21-28-69-53(87)23-14-17-32-90-65-56(71-38(2)75)62(99-47(11)84)59(96-44(8)81)50(102-65)35-93-41(5)78/h49-51,55-67H,13-36H2,1-12H3,(H,68,86)(H,69,87)(H,70,74)(H,71,75)(H,72,76)/t49?,50?,51?,55?,56?,57?,58-,59-,60-,61?,62?,63?,64+,65+,66+/m0/s1.

What are the key properties of [(3R,6R)-5-acetamido-6-[5-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]propylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

[(3R,6R)-5-acetamido-6-[5-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]propylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 1476.58 g/mol, XLogP of -0.66, 45 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6R)-5-acetamido-6-[5-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]propylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 148770625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).