3-[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-9-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propyl]-4-[4-[(7-methoxy-5-oxoheptanoyl)amino]butyl]-5-oxononanamide

C70H124N6O25 — CID 161322438

About 3-[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-9-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propyl]-4-[4-[(7-methoxy-5-oxoheptanoyl)amino]butyl]-5-oxononanamide

3-[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-9-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propyl]-4-[4-[(7-methoxy-5-oxoheptanoyl)amino]butyl]-5-oxononanamide (PubChem CID 161322438) has the molecular formula C70H124N6O25 and a molecular weight of 1449.78 g/mol. Its IUPAC name is 3-[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-9-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propyl]-4-[4-[(7-methoxy-5-oxoheptanoyl)amino]butyl]-5-oxononanamide.

Molecular Properties

• Compound Name: 3-[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-9-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propyl]-4-[4-[(7-methoxy-5-oxoheptanoyl)amino]butyl]-5-oxononanamide
• PubChem CID: 161322438
• Molecular Formula: C70H124N6O25
• Molecular Weight: 1449.78 g/mol
• Exact Mass: 1448.86
• IUPAC Name: 3-[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-9-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propyl]-4-[4-[(7-methoxy-5-oxoheptanoyl)amino]butyl]-5-oxononanamide
• SMILES: COCCC(=O)CCCC(=O)NCCCCC(C(=O)CCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)C(CC(=O)CCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)CC(=O)NCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
• InChI: InChI=1S/C70H124N6O25/c1-45-62(89)64(91)53(42-77)99-68(45)96-36-17-5-8-26-57(85)72-33-16-13-25-52(83)51(24-12-15-32-73-59(87)29-20-23-49(81)30-39-95-4)48(41-60(88)75-35-21-34-74-58(86)28-9-6-18-37-97-69-46(2)63(90)65(92)54(43-78)100-69)40-50(82)22-11-14-31-71-56(84)27-10-7-19-38-98-70-61(76-47(3)80)67(94)66(93)55(44-79)101-70/h45-46,48,51,53-55,61-70,77-79,89-94H,5-44H2,1-4H3,(H,71,84)(H,72,85)(H,73,87)(H,74,86)(H,75,88)(H,76,80)/t45?,46?,48?,51?,53?,54?,55?,61?,62-,63-,64+,65+,66+,67-,68-,69-,70-/m1/s1
• InChIKey: QKALWVKRBADDFY-WTTKODAJSA-N
• XLogP: 0.22
• TPSA: 472.49 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 57
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1449.78
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-9-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propyl]-4-[4-[(7-methoxy-5-oxoheptanoyl)amino]butyl]-5-oxononanamide?

The IUPAC name of 3-[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-9-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propyl]-4-[4-[(7-methoxy-5-oxoheptanoyl)amino]butyl]-5-oxononanamide (CID 161322438) is 3-[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-9-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propyl]-4-[4-[(7-methoxy-5-oxoheptanoyl)amino]butyl]-5-oxononanamide.

What is the SMILES notation for 3-[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-9-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propyl]-4-[4-[(7-methoxy-5-oxoheptanoyl)amino]butyl]-5-oxononanamide?

The canonical SMILES for 3-[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-9-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propyl]-4-[4-[(7-methoxy-5-oxoheptanoyl)amino]butyl]-5-oxononanamide is COCCC(=O)CCCC(=O)NCCCCC(C(=O)CCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)C(CC(=O)CCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)CC(=O)NCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.

What is the InChIKey of 3-[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-9-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propyl]-4-[4-[(7-methoxy-5-oxoheptanoyl)amino]butyl]-5-oxononanamide?

The InChIKey is QKALWVKRBADDFY-WTTKODAJSA-N. The full InChI is InChI=1S/C70H124N6O25/c1-45-62(89)64(91)53(42-77)99-68(45)96-36-17-5-8-26-57(85)72-33-16-13-25-52(83)51(24-12-15-32-73-59(87)29-20-23-49(81)30-39-95-4)48(41-60(88)75-35-21-34-74-58(86)28-9-6-18-37-97-69-46(2)63(90)65(92)54(43-78)100-69)40-50(82)22-11-14-31-71-56(84)27-10-7-19-38-98-70-61(76-47(3)80)67(94)66(93)55(44-79)101-70/h45-46,48,51,53-55,61-70,77-79,89-94H,5-44H2,1-4H3,(H,71,84)(H,72,85)(H,73,87)(H,74,86)(H,75,88)(H,76,80)/t45?,46?,48?,51?,53?,54?,55?,61?,62-,63-,64+,65+,66+,67-,68-,69-,70-/m1/s1.

What are the key properties of 3-[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-9-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propyl]-4-[4-[(7-methoxy-5-oxoheptanoyl)amino]butyl]-5-oxononanamide?

3-[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-9-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propyl]-4-[4-[(7-methoxy-5-oxoheptanoyl)amino]butyl]-5-oxononanamide has a molecular weight of 1449.78 g/mol, XLogP of 0.22, 57 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-9-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propyl]-4-[4-[(7-methoxy-5-oxoheptanoyl)amino]butyl]-5-oxononanamide is sourced from PubChem (CID 161322438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).