3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-dimethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-8-oxooctanoyl]-N-[9-[(2S,4R,5S)-6-[(1S,4S)-4,5-dimethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxononyl]benzamide

C74H122N6O29 — CID 161150511

About 3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-dimethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-8-oxooctanoyl]-N-[9-[(2S,4R,5S)-6-[(1S,4S)-4,5-dimethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxononyl]benzamide

3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-dimethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-8-oxooctanoyl]-N-[9-[(2S,4R,5S)-6-[(1S,4S)-4,5-dimethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxononyl]benzamide (PubChem CID 161150511) has the molecular formula C74H122N6O29 and a molecular weight of 1559.80 g/mol. Its IUPAC name is 3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-dimethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-8-oxooctanoyl]-N-[9-[(2S,4R,5S)-6-[(1S,4S)-4,5-dimethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxononyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-dimethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-8-oxooctanoyl]-N-[9-[(2S,4R,5S)-6-[(1S,4S)-4,5-dimethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxononyl]benzamide
• PubChem CID: 161150511
• Molecular Formula: C74H122N6O29
• Molecular Weight: 1559.80 g/mol
• Exact Mass: 1558.83
• IUPAC Name: 3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-dimethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-8-oxooctanoyl]-N-[9-[(2S,4R,5S)-6-[(1S,4S)-4,5-dimethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxononyl]benzamide
• SMILES: CC1C[C@H](OCC2O[C@H](OCCNC(=O)CCCCCCC(=O)c3cc(OCCNC(=O)CCCCCN=[N+]=[N-])cc(C(=O)NCCCCCC(=O)CCCO[C@H]4OC(O[C@H]5CC(C)[C@@H](C)CC5O[C@H]5OC(CO)[C@@H](O)[C@H](O)C5O)[C@@H](O)[C@H](O)C4O)c3)C(O)[C@@H](O)[C@@H]2O)C(O[C@@H]2CC(CO)[C@@H](O)[C@H](O)C2O)C[C@@H]1C
• InChI: InChI=1S/C74H122N6O29/c1-39-28-49(50(29-40(39)2)104-53-35-45(36-81)58(87)62(91)59(53)88)103-38-55-61(90)64(93)66(95)71(108-55)102-27-24-77-56(85)19-11-6-5-10-18-48(84)43-32-44(34-47(33-43)100-26-23-76-57(86)20-12-8-14-22-79-80-75)70(99)78-21-13-7-9-16-46(83)17-15-25-101-72-67(96)65(94)69(98)74(109-72)106-52-31-42(4)41(3)30-51(52)105-73-68(97)63(92)60(89)54(37-82)107-73/h32-34,39-42,45,49-55,58-69,71-74,81-82,87-98H,5-31,35-38H2,1-4H3,(H,76,86)(H,77,85)(H,78,99)/t39?,40-,41-,42?,45?,49-,50?,51?,52-,53+,54?,55?,58+,59?,60+,61+,62-,63-,64-,65+,66?,67?,68?,69-,71-,72-,73-,74?/m0/s1
• InChIKey: NCPBBROWHQQCEL-PAVXACCGSA-N
• XLogP: -0.13
• TPSA: 545.72 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 30
• Rotatable Bonds: 45
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1559.80
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-dimethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-8-oxooctanoyl]-N-[9-[(2S,4R,5S)-6-[(1S,4S)-4,5-dimethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxononyl]benzamide?

The IUPAC name of 3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-dimethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-8-oxooctanoyl]-N-[9-[(2S,4R,5S)-6-[(1S,4S)-4,5-dimethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxononyl]benzamide (CID 161150511) is 3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-dimethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-8-oxooctanoyl]-N-[9-[(2S,4R,5S)-6-[(1S,4S)-4,5-dimethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxononyl]benzamide.

What is the SMILES notation for 3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-dimethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-8-oxooctanoyl]-N-[9-[(2S,4R,5S)-6-[(1S,4S)-4,5-dimethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxononyl]benzamide?

The canonical SMILES for 3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-dimethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-8-oxooctanoyl]-N-[9-[(2S,4R,5S)-6-[(1S,4S)-4,5-dimethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxononyl]benzamide is CC1C[C@H](OCC2O[C@H](OCCNC(=O)CCCCCCC(=O)c3cc(OCCNC(=O)CCCCCN=[N+]=[N-])cc(C(=O)NCCCCCC(=O)CCCO[C@H]4OC(O[C@H]5CC(C)[C@@H](C)CC5O[C@H]5OC(CO)[C@@H](O)[C@H](O)C5O)[C@@H](O)[C@H](O)C4O)c3)C(O)[C@@H](O)[C@@H]2O)C(O[C@@H]2CC(CO)[C@@H](O)[C@H](O)C2O)C[C@@H]1C.

What is the InChIKey of 3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-dimethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-8-oxooctanoyl]-N-[9-[(2S,4R,5S)-6-[(1S,4S)-4,5-dimethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxononyl]benzamide?

The InChIKey is NCPBBROWHQQCEL-PAVXACCGSA-N. The full InChI is InChI=1S/C74H122N6O29/c1-39-28-49(50(29-40(39)2)104-53-35-45(36-81)58(87)62(91)59(53)88)103-38-55-61(90)64(93)66(95)71(108-55)102-27-24-77-56(85)19-11-6-5-10-18-48(84)43-32-44(34-47(33-43)100-26-23-76-57(86)20-12-8-14-22-79-80-75)70(99)78-21-13-7-9-16-46(83)17-15-25-101-72-67(96)65(94)69(98)74(109-72)106-52-31-42(4)41(3)30-51(52)105-73-68(97)63(92)60(89)54(37-82)107-73/h32-34,39-42,45,49-55,58-69,71-74,81-82,87-98H,5-31,35-38H2,1-4H3,(H,76,86)(H,77,85)(H,78,99)/t39?,40-,41-,42?,45?,49-,50?,51?,52-,53+,54?,55?,58+,59?,60+,61+,62-,63-,64-,65+,66?,67?,68?,69-,71-,72-,73-,74?/m0/s1.

What are the key properties of 3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-dimethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-8-oxooctanoyl]-N-[9-[(2S,4R,5S)-6-[(1S,4S)-4,5-dimethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxononyl]benzamide?

3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-dimethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-8-oxooctanoyl]-N-[9-[(2S,4R,5S)-6-[(1S,4S)-4,5-dimethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxononyl]benzamide has a molecular weight of 1559.80 g/mol, XLogP of -0.13, 45 rotatable bonds, 17 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-[2-[(2S,4S,5S)-6-[[(1S,4S)-4,5-dimethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxycyclohexyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethylamino]-8-oxooctanoyl]-N-[9-[(2S,4R,5S)-6-[(1S,4S)-4,5-dimethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxononyl]benzamide is sourced from PubChem (CID 161150511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).