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

C84H131N9O40 — CID 162506418

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

[(3R,4R,6R)-5-acetamido-6-[5-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[2-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]ethyl]amino]ethylamino]ethyl]amino]ethylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 162506418) has the molecular formula C84H131N9O40 and a molecular weight of 1906.99 g/mol. Its IUPAC name is [(3R,4R,6R)-5-acetamido-6-[5-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[2-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]ethyl]amino]ethylamino]ethyl]amino]ethylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4R,6R)-5-acetamido-6-[5-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[2-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]ethyl]amino]ethylamino]ethyl]amino]ethylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 162506418
• Molecular Formula: C84H131N9O40
• Molecular Weight: 1906.99 g/mol
• Exact Mass: 1905.85
• IUPAC Name: [(3R,4R,6R)-5-acetamido-6-[5-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[2-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]ethyl]amino]ethylamino]ethyl]amino]ethylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)NC1[C@H](OCCCCC(=O)NCCN(CCNCCN(CCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2NC(C)=O)C(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2NC(C)=O)C(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2NC(C)=O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C84H131N9O40/c1-45(94)88-69-77(126-57(13)106)73(122-53(9)102)61(41-118-49(5)98)130-81(69)114-37-21-17-25-65(110)86-31-35-92(67(112)27-19-23-39-116-83-71(90-47(3)96)79(128-59(15)108)75(124-55(11)104)63(132-83)43-120-51(7)100)33-29-85-30-34-93(68(113)28-20-24-40-117-84-72(91-48(4)97)80(129-60(16)109)76(125-56(12)105)64(133-84)44-121-52(8)101)36-32-87-66(111)26-18-22-38-115-82-70(89-46(2)95)78(127-58(14)107)74(123-54(10)103)62(131-82)42-119-50(6)99/h61-64,69-85H,17-44H2,1-16H3,(H,86,110)(H,87,111)(H,88,94)(H,89,95)(H,90,96)(H,91,97)/t61?,62?,63?,64?,69?,70?,71?,72?,73-,74-,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+/m0/s1
• InChIKey: NMKKPKYRWULIPY-HMMMFPOZSA-N
• XLogP: -2.16
• TPSA: 616.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 41
• Rotatable Bonds: 56
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1906.99
LogP ≤ 5	-2.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	41

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

The IUPAC name of [(3R,4R,6R)-5-acetamido-6-[5-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[2-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]ethyl]amino]ethylamino]ethyl]amino]ethylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 162506418) is [(3R,4R,6R)-5-acetamido-6-[5-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[2-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]ethyl]amino]ethylamino]ethyl]amino]ethylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(3R,4R,6R)-5-acetamido-6-[5-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[2-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]ethyl]amino]ethylamino]ethyl]amino]ethylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is CC(=O)NC1[C@H](OCCCCC(=O)NCCN(CCNCCN(CCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2NC(C)=O)C(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2NC(C)=O)C(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2NC(C)=O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is NMKKPKYRWULIPY-HMMMFPOZSA-N. The full InChI is InChI=1S/C84H131N9O40/c1-45(94)88-69-77(126-57(13)106)73(122-53(9)102)61(41-118-49(5)98)130-81(69)114-37-21-17-25-65(110)86-31-35-92(67(112)27-19-23-39-116-83-71(90-47(3)96)79(128-59(15)108)75(124-55(11)104)63(132-83)43-120-51(7)100)33-29-85-30-34-93(68(113)28-20-24-40-117-84-72(91-48(4)97)80(129-60(16)109)76(125-56(12)105)64(133-84)44-121-52(8)101)36-32-87-66(111)26-18-22-38-115-82-70(89-46(2)95)78(127-58(14)107)74(123-54(10)103)62(131-82)42-119-50(6)99/h61-64,69-85H,17-44H2,1-16H3,(H,86,110)(H,87,111)(H,88,94)(H,89,95)(H,90,96)(H,91,97)/t61?,62?,63?,64?,69?,70?,71?,72?,73-,74-,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+/m0/s1.

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

[(3R,4R,6R)-5-acetamido-6-[5-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[2-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]ethyl]amino]ethylamino]ethyl]amino]ethylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 1906.99 g/mol, XLogP of -2.16, 56 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,6R)-5-acetamido-6-[5-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[2-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]ethyl]amino]ethylamino]ethyl]amino]ethylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162506418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).