13-[[3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-(5-carboxypentylamino)-8-oxooctanoyl]benzoyl]amino]-8-oxotridecanoic acid;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;tris(carbon dioxide)

C119H188N12O45 — CID 161150509

About 13-[[3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-(5-carboxypentylamino)-8-oxooctanoyl]benzoyl]amino]-8-oxotridecanoic acid;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;tris(carbon dioxide)

13-[[3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-(5-carboxypentylamino)-8-oxooctanoyl]benzoyl]amino]-8-oxotridecanoic acid;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;tris(carbon dioxide) (PubChem CID 161150509) has the molecular formula C119H188N12O45 and a molecular weight of 2506.85 g/mol. Its IUPAC name is 13-[[3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-(5-carboxypentylamino)-8-oxooctanoyl]benzoyl]amino]-8-oxotridecanoic acid;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;tris(carbon dioxide).

Molecular Properties

• Compound Name: 13-[[3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-(5-carboxypentylamino)-8-oxooctanoyl]benzoyl]amino]-8-oxotridecanoic acid;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;tris(carbon dioxide)
• PubChem CID: 161150509
• Molecular Formula: C119H188N12O45
• Molecular Weight: 2506.85 g/mol
• Exact Mass: 2505.28
• IUPAC Name: 13-[[3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-(5-carboxypentylamino)-8-oxooctanoyl]benzoyl]amino]-8-oxotridecanoic acid;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;tris(carbon dioxide)
• 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.O=C=O.O=C=O.O=C=O.[N-]=[N+]=NCCCCCC(=O)NCCOc1cc(C(=O)CCCCCCC(=O)NCCCCCC(=O)O)cc(C(=O)NCCCCCC(=O)CCCCCCC(=O)O)c1
• InChI: InChI=1S/C74H122N6O29.C42H66N6O10.3CO2/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;43-48-47-27-17-6-12-22-39(52)45-28-29-58-36-31-33(37(50)20-10-2-3-11-21-38(51)44-25-15-7-14-24-41(55)56)30-34(32-36)42(57)46-26-16-5-9-19-35(49)18-8-1-4-13-23-40(53)54;3*2-1-3/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);30-32H,1-29H2,(H,44,51)(H,45,52)(H,46,57)(H,53,54)(H,55,56);;;/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: UOPQSYAGLYQEOB-AQKRZFQTSA-N
• XLogP: 5.74
• TPSA: 902.17 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 45
• Rotatable Bonds: 83
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2506.85
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	45

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 13-[[3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-(5-carboxypentylamino)-8-oxooctanoyl]benzoyl]amino]-8-oxotridecanoic acid;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;tris(carbon dioxide)?

The IUPAC name of 13-[[3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-(5-carboxypentylamino)-8-oxooctanoyl]benzoyl]amino]-8-oxotridecanoic acid;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;tris(carbon dioxide) (CID 161150509) is 13-[[3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-(5-carboxypentylamino)-8-oxooctanoyl]benzoyl]amino]-8-oxotridecanoic acid;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;tris(carbon dioxide).

What is the SMILES notation for 13-[[3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-(5-carboxypentylamino)-8-oxooctanoyl]benzoyl]amino]-8-oxotridecanoic acid;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;tris(carbon dioxide)?

The canonical SMILES for 13-[[3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-(5-carboxypentylamino)-8-oxooctanoyl]benzoyl]amino]-8-oxotridecanoic acid;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;tris(carbon dioxide) 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.O=C=O.O=C=O.O=C=O.[N-]=[N+]=NCCCCCC(=O)NCCOc1cc(C(=O)CCCCCCC(=O)NCCCCCC(=O)O)cc(C(=O)NCCCCCC(=O)CCCCCCC(=O)O)c1.

What is the InChIKey of 13-[[3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-(5-carboxypentylamino)-8-oxooctanoyl]benzoyl]amino]-8-oxotridecanoic acid;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;tris(carbon dioxide)?

The InChIKey is UOPQSYAGLYQEOB-AQKRZFQTSA-N. The full InChI is InChI=1S/C74H122N6O29.C42H66N6O10.3CO2/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;43-48-47-27-17-6-12-22-39(52)45-28-29-58-36-31-33(37(50)20-10-2-3-11-21-38(51)44-25-15-7-14-24-41(55)56)30-34(32-36)42(57)46-26-16-5-9-19-35(49)18-8-1-4-13-23-40(53)54;3*2-1-3/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);30-32H,1-29H2,(H,44,51)(H,45,52)(H,46,57)(H,53,54)(H,55,56);;;/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 13-[[3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-(5-carboxypentylamino)-8-oxooctanoyl]benzoyl]amino]-8-oxotridecanoic acid;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;tris(carbon dioxide)?

13-[[3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-(5-carboxypentylamino)-8-oxooctanoyl]benzoyl]amino]-8-oxotridecanoic acid;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;tris(carbon dioxide) has a molecular weight of 2506.85 g/mol, XLogP of 5.74, 83 rotatable bonds, 22 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[[3-[2-(6-azidohexanoylamino)ethoxy]-5-[8-(5-carboxypentylamino)-8-oxooctanoyl]benzoyl]amino]-8-oxotridecanoic acid;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;tris(carbon dioxide) is sourced from PubChem (CID 161150509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).