1-[2-acetyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[3-[2-[[3-(9-azido-4-oxononoxy)-5-[2-[3-[bis(carboxymethyl)amino]-3-oxopropoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]propanoyl-(carboxymethyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-3-N-[2-[3-[bis(5-methoxy-2-oxopentyl)amino]-3-oxopropoxy]ethyl]-1-N-[2-[3-[[2-hydroxy-2-(2-methoxyethylamino)ethyl]-[2-(2-methoxyethylamino)-2-oxoethyl]amino]-3-oxopropoxy]ethyl]benzene-1,3-dicarboxamide

C109H172N16O45 — CID 158406183

About 1-[2-acetyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[3-[2-[[3-(9-azido-4-oxononoxy)-5-[2-[3-[bis(carboxymethyl)amino]-3-oxopropoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]propanoyl-(carboxymethyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-3-N-[2-[3-[bis(5-methoxy-2-oxopentyl)amino]-3-oxopropoxy]ethyl]-1-N-[2-[3-[[2-hydroxy-2-(2-methoxyethylamino)ethyl]-[2-(2-methoxyethylamino)-2-oxoethyl]amino]-3-oxopropoxy]ethyl]benzene-1,3-dicarboxamide

1-[2-acetyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[3-[2-[[3-(9-azido-4-oxononoxy)-5-[2-[3-[bis(carboxymethyl)amino]-3-oxopropoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]propanoyl-(carboxymethyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-3-N-[2-[3-[bis(5-methoxy-2-oxopentyl)amino]-3-oxopropoxy]ethyl]-1-N-[2-[3-[[2-hydroxy-2-(2-methoxyethylamino)ethyl]-[2-(2-methoxyethylamino)-2-oxoethyl]amino]-3-oxopropoxy]ethyl]benzene-1,3-dicarboxamide (PubChem CID 158406183) has the molecular formula C109H172N16O45 and a molecular weight of 2426.64 g/mol. Its IUPAC name is 1-[2-acetyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[3-[2-[[3-(9-azido-4-oxononoxy)-5-[2-[3-[bis(carboxymethyl)amino]-3-oxopropoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]propanoyl-(carboxymethyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-3-N-[2-[3-[bis(5-methoxy-2-oxopentyl)amino]-3-oxopropoxy]ethyl]-1-N-[2-[3-[[2-hydroxy-2-(2-methoxyethylamino)ethyl]-[2-(2-methoxyethylamino)-2-oxoethyl]amino]-3-oxopropoxy]ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-[2-acetyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[3-[2-[[3-(9-azido-4-oxononoxy)-5-[2-[3-[bis(carboxymethyl)amino]-3-oxopropoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]propanoyl-(carboxymethyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-3-N-[2-[3-[bis(5-methoxy-2-oxopentyl)amino]-3-oxopropoxy]ethyl]-1-N-[2-[3-[[2-hydroxy-2-(2-methoxyethylamino)ethyl]-[2-(2-methoxyethylamino)-2-oxoethyl]amino]-3-oxopropoxy]ethyl]benzene-1,3-dicarboxamide
• PubChem CID: 158406183
• Molecular Formula: C109H172N16O45
• Molecular Weight: 2426.64 g/mol
• Exact Mass: 2425.17
• IUPAC Name: 1-[2-acetyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[3-[2-[[3-(9-azido-4-oxononoxy)-5-[2-[3-[bis(carboxymethyl)amino]-3-oxopropoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]propanoyl-(carboxymethyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-3-N-[2-[3-[bis(5-methoxy-2-oxopentyl)amino]-3-oxopropoxy]ethyl]-1-N-[2-[3-[[2-hydroxy-2-(2-methoxyethylamino)ethyl]-[2-(2-methoxyethylamino)-2-oxoethyl]amino]-3-oxopropoxy]ethyl]benzene-1,3-dicarboxamide
• SMILES: CC(=O)C1CC(OCC2OC(C(C)C)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)CC1C(C)=O.COCCCC(=O)CN(CC(=O)CCCOC)C(=O)CCOCCNC(=O)c1cc(OCCCC(=O)CCCCCN=[N+]=[N-])cc(C(=O)NCCOCCC(=O)N(CC(=O)NCCOC)CC(O)NCCOC)c1.[N-]=[N+]=NCCCCCC(=O)CCCOc1cc(C(=O)NCCOCCC(=O)N(CC(=O)O)CC(=O)O)cc(C(=O)NCCOCCC(=O)N(CC(=O)O)CC(=O)O)c1
• InChI: InChI=1S/C49H81N9O16.C35H49N7O16.C25H42O13/c1-68-22-8-13-41(60)34-57(35-42(61)14-9-23-69-2)46(64)15-25-72-29-20-53-48(66)38-31-39(33-43(32-38)74-24-10-12-40(59)11-6-5-7-17-55-56-50)49(67)54-21-30-73-26-16-47(65)58(36-44(62)51-18-27-70-3)37-45(63)52-19-28-71-4;36-40-39-9-3-1-2-5-26(43)6-4-12-58-27-18-24(34(54)37-10-15-56-13-7-28(44)41(20-30(46)47)21-31(48)49)17-25(19-27)35(55)38-11-16-57-14-8-29(45)42(22-32(50)51)23-33(52)53;1-9(2)24-22(33)20(31)19(30)17(36-24)8-35-14-5-12(10(3)27)13(11(4)28)6-15(14)37-25-23(34)21(32)18(29)16(7-26)38-25/h31-33,44,51,62H,5-30,34-37H2,1-4H3,(H,52,63)(H,53,66)(H,54,67);17-19H,1-16,20-23H2,(H,37,54)(H,38,55)(H,46,47)(H,48,49)(H,50,51)(H,52,53);9,12-26,29-34H,5-8H2,1-4H3
• InChIKey: GYSMSWGONZGNQC-UHFFFAOYSA-N
• XLogP: -0.65
• TPSA: 878.97 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 44
• Rotatable Bonds: 90
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2426.64
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	44

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-acetyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[3-[2-[[3-(9-azido-4-oxononoxy)-5-[2-[3-[bis(carboxymethyl)amino]-3-oxopropoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]propanoyl-(carboxymethyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-3-N-[2-[3-[bis(5-methoxy-2-oxopentyl)amino]-3-oxopropoxy]ethyl]-1-N-[2-[3-[[2-hydroxy-2-(2-methoxyethylamino)ethyl]-[2-(2-methoxyethylamino)-2-oxoethyl]amino]-3-oxopropoxy]ethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-[2-acetyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[3-[2-[[3-(9-azido-4-oxononoxy)-5-[2-[3-[bis(carboxymethyl)amino]-3-oxopropoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]propanoyl-(carboxymethyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-3-N-[2-[3-[bis(5-methoxy-2-oxopentyl)amino]-3-oxopropoxy]ethyl]-1-N-[2-[3-[[2-hydroxy-2-(2-methoxyethylamino)ethyl]-[2-(2-methoxyethylamino)-2-oxoethyl]amino]-3-oxopropoxy]ethyl]benzene-1,3-dicarboxamide (CID 158406183) is 1-[2-acetyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[3-[2-[[3-(9-azido-4-oxononoxy)-5-[2-[3-[bis(carboxymethyl)amino]-3-oxopropoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]propanoyl-(carboxymethyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-3-N-[2-[3-[bis(5-methoxy-2-oxopentyl)amino]-3-oxopropoxy]ethyl]-1-N-[2-[3-[[2-hydroxy-2-(2-methoxyethylamino)ethyl]-[2-(2-methoxyethylamino)-2-oxoethyl]amino]-3-oxopropoxy]ethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-[2-acetyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[3-[2-[[3-(9-azido-4-oxononoxy)-5-[2-[3-[bis(carboxymethyl)amino]-3-oxopropoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]propanoyl-(carboxymethyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-3-N-[2-[3-[bis(5-methoxy-2-oxopentyl)amino]-3-oxopropoxy]ethyl]-1-N-[2-[3-[[2-hydroxy-2-(2-methoxyethylamino)ethyl]-[2-(2-methoxyethylamino)-2-oxoethyl]amino]-3-oxopropoxy]ethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-[2-acetyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[3-[2-[[3-(9-azido-4-oxononoxy)-5-[2-[3-[bis(carboxymethyl)amino]-3-oxopropoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]propanoyl-(carboxymethyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-3-N-[2-[3-[bis(5-methoxy-2-oxopentyl)amino]-3-oxopropoxy]ethyl]-1-N-[2-[3-[[2-hydroxy-2-(2-methoxyethylamino)ethyl]-[2-(2-methoxyethylamino)-2-oxoethyl]amino]-3-oxopropoxy]ethyl]benzene-1,3-dicarboxamide is CC(=O)C1CC(OCC2OC(C(C)C)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)CC1C(C)=O.COCCCC(=O)CN(CC(=O)CCCOC)C(=O)CCOCCNC(=O)c1cc(OCCCC(=O)CCCCCN=[N+]=[N-])cc(C(=O)NCCOCCC(=O)N(CC(=O)NCCOC)CC(O)NCCOC)c1.[N-]=[N+]=NCCCCCC(=O)CCCOc1cc(C(=O)NCCOCCC(=O)N(CC(=O)O)CC(=O)O)cc(C(=O)NCCOCCC(=O)N(CC(=O)O)CC(=O)O)c1.

What is the InChIKey of 1-[2-acetyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[3-[2-[[3-(9-azido-4-oxononoxy)-5-[2-[3-[bis(carboxymethyl)amino]-3-oxopropoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]propanoyl-(carboxymethyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-3-N-[2-[3-[bis(5-methoxy-2-oxopentyl)amino]-3-oxopropoxy]ethyl]-1-N-[2-[3-[[2-hydroxy-2-(2-methoxyethylamino)ethyl]-[2-(2-methoxyethylamino)-2-oxoethyl]amino]-3-oxopropoxy]ethyl]benzene-1,3-dicarboxamide?

The InChIKey is GYSMSWGONZGNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H81N9O16.C35H49N7O16.C25H42O13/c1-68-22-8-13-41(60)34-57(35-42(61)14-9-23-69-2)46(64)15-25-72-29-20-53-48(66)38-31-39(33-43(32-38)74-24-10-12-40(59)11-6-5-7-17-55-56-50)49(67)54-21-30-73-26-16-47(65)58(36-44(62)51-18-27-70-3)37-45(63)52-19-28-71-4;36-40-39-9-3-1-2-5-26(43)6-4-12-58-27-18-24(34(54)37-10-15-56-13-7-28(44)41(20-30(46)47)21-31(48)49)17-25(19-27)35(55)38-11-16-57-14-8-29(45)42(22-32(50)51)23-33(52)53;1-9(2)24-22(33)20(31)19(30)17(36-24)8-35-14-5-12(10(3)27)13(11(4)28)6-15(14)37-25-23(34)21(32)18(29)16(7-26)38-25/h31-33,44,51,62H,5-30,34-37H2,1-4H3,(H,52,63)(H,53,66)(H,54,67);17-19H,1-16,20-23H2,(H,37,54)(H,38,55)(H,46,47)(H,48,49)(H,50,51)(H,52,53);9,12-26,29-34H,5-8H2,1-4H3.

What are the key properties of 1-[2-acetyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[3-[2-[[3-(9-azido-4-oxononoxy)-5-[2-[3-[bis(carboxymethyl)amino]-3-oxopropoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]propanoyl-(carboxymethyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-3-N-[2-[3-[bis(5-methoxy-2-oxopentyl)amino]-3-oxopropoxy]ethyl]-1-N-[2-[3-[[2-hydroxy-2-(2-methoxyethylamino)ethyl]-[2-(2-methoxyethylamino)-2-oxoethyl]amino]-3-oxopropoxy]ethyl]benzene-1,3-dicarboxamide?

1-[2-acetyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[3-[2-[[3-(9-azido-4-oxononoxy)-5-[2-[3-[bis(carboxymethyl)amino]-3-oxopropoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]propanoyl-(carboxymethyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-3-N-[2-[3-[bis(5-methoxy-2-oxopentyl)amino]-3-oxopropoxy]ethyl]-1-N-[2-[3-[[2-hydroxy-2-(2-methoxyethylamino)ethyl]-[2-(2-methoxyethylamino)-2-oxoethyl]amino]-3-oxopropoxy]ethyl]benzene-1,3-dicarboxamide has a molecular weight of 2426.64 g/mol, XLogP of -0.65, 90 rotatable bonds, 18 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-acetyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[3-[2-[[3-(9-azido-4-oxononoxy)-5-[2-[3-[bis(carboxymethyl)amino]-3-oxopropoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]propanoyl-(carboxymethyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-3-N-[2-[3-[bis(5-methoxy-2-oxopentyl)amino]-3-oxopropoxy]ethyl]-1-N-[2-[3-[[2-hydroxy-2-(2-methoxyethylamino)ethyl]-[2-(2-methoxyethylamino)-2-oxoethyl]amino]-3-oxopropoxy]ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 158406183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).