1-[2-acetyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[[3-(9-azido-4-oxononoxy)-5-[carboxymethyl(2-oxopropyl)carbamoyl]benzoyl]-(2-oxopropyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-1-N,1-N,3-N,3-N-tetrakis[2-oxo-2-(propylamino)ethyl]benzene-1,3-dicarboxamide

C90H138N14O30 — CID 162132821

About 1-[2-acetyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[[3-(9-azido-4-oxononoxy)-5-[carboxymethyl(2-oxopropyl)carbamoyl]benzoyl]-(2-oxopropyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-1-N,1-N,3-N,3-N-tetrakis[2-oxo-2-(propylamino)ethyl]benzene-1,3-dicarboxamide

1-[2-acetyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[[3-(9-azido-4-oxononoxy)-5-[carboxymethyl(2-oxopropyl)carbamoyl]benzoyl]-(2-oxopropyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-1-N,1-N,3-N,3-N-tetrakis[2-oxo-2-(propylamino)ethyl]benzene-1,3-dicarboxamide (PubChem CID 162132821) has the molecular formula C90H138N14O30 and a molecular weight of 1896.16 g/mol. Its IUPAC name is 1-[2-acetyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[[3-(9-azido-4-oxononoxy)-5-[carboxymethyl(2-oxopropyl)carbamoyl]benzoyl]-(2-oxopropyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-1-N,1-N,3-N,3-N-tetrakis[2-oxo-2-(propylamino)ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-[2-acetyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[[3-(9-azido-4-oxononoxy)-5-[carboxymethyl(2-oxopropyl)carbamoyl]benzoyl]-(2-oxopropyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-1-N,1-N,3-N,3-N-tetrakis[2-oxo-2-(propylamino)ethyl]benzene-1,3-dicarboxamide
• PubChem CID: 162132821
• Molecular Formula: C90H138N14O30
• Molecular Weight: 1896.16 g/mol
• Exact Mass: 1894.97
• IUPAC Name: 1-[2-acetyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[[3-(9-azido-4-oxononoxy)-5-[carboxymethyl(2-oxopropyl)carbamoyl]benzoyl]-(2-oxopropyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-1-N,1-N,3-N,3-N-tetrakis[2-oxo-2-(propylamino)ethyl]benzene-1,3-dicarboxamide
• SMILES: CC(=O)C1CC(OCC2OC(C(C)C)C(O)C(O)C2O)C(OC2CC(CO)C(O)C(O)C2O)CC1C(C)=O.CC(=O)CN(CC(=O)O)C(=O)c1cc(OCCCC(=O)CCCCCN=[N+]=[N-])cc(C(=O)N(CC(C)=O)CC(=O)O)c1.CCCNC(=O)CN(CC(=O)NCCC)C(=O)c1cc(OCCCC(=O)CCCCCN=[N+]=[N-])cc(C(=O)N(CC(=O)NCCC)CC(=O)NCCC)c1
• InChI: InChI=1S/C37H59N9O8.C27H35N5O10.C26H44O12/c1-5-15-39-32(48)24-45(25-33(49)40-16-6-2)36(52)28-21-29(37(53)46(26-34(50)41-17-7-3)27-35(51)42-18-8-4)23-31(22-28)54-20-12-14-30(47)13-10-9-11-19-43-44-38;1-18(33)14-31(16-24(36)37)26(40)20-11-21(27(41)32(15-19(2)34)17-25(38)39)13-23(12-20)42-10-6-8-22(35)7-4-3-5-9-29-30-28;1-10(2)26-25(35)24(34)22(32)19(38-26)9-36-16-6-14(11(3)28)15(12(4)29)7-17(16)37-18-5-13(8-27)20(30)23(33)21(18)31/h21-23H,5-20,24-27H2,1-4H3,(H,39,48)(H,40,49)(H,41,50)(H,42,51);11-13H,3-10,14-17H2,1-2H3,(H,36,37)(H,38,39);10,13-27,30-35H,5-9H2,1-4H3
• InChIKey: ZIWQZYGPNZDTQF-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 659.94 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 30
• Rotatable Bonds: 59
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1896.16
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	13
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 1-[2-acetyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[[3-(9-azido-4-oxononoxy)-5-[carboxymethyl(2-oxopropyl)carbamoyl]benzoyl]-(2-oxopropyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-1-N,1-N,3-N,3-N-tetrakis[2-oxo-2-(propylamino)ethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-[2-acetyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[[3-(9-azido-4-oxononoxy)-5-[carboxymethyl(2-oxopropyl)carbamoyl]benzoyl]-(2-oxopropyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-1-N,1-N,3-N,3-N-tetrakis[2-oxo-2-(propylamino)ethyl]benzene-1,3-dicarboxamide (CID 162132821) is 1-[2-acetyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[[3-(9-azido-4-oxononoxy)-5-[carboxymethyl(2-oxopropyl)carbamoyl]benzoyl]-(2-oxopropyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-1-N,1-N,3-N,3-N-tetrakis[2-oxo-2-(propylamino)ethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-[2-acetyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[[3-(9-azido-4-oxononoxy)-5-[carboxymethyl(2-oxopropyl)carbamoyl]benzoyl]-(2-oxopropyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-1-N,1-N,3-N,3-N-tetrakis[2-oxo-2-(propylamino)ethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-[2-acetyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[[3-(9-azido-4-oxononoxy)-5-[carboxymethyl(2-oxopropyl)carbamoyl]benzoyl]-(2-oxopropyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-1-N,1-N,3-N,3-N-tetrakis[2-oxo-2-(propylamino)ethyl]benzene-1,3-dicarboxamide is CC(=O)C1CC(OCC2OC(C(C)C)C(O)C(O)C2O)C(OC2CC(CO)C(O)C(O)C2O)CC1C(C)=O.CC(=O)CN(CC(=O)O)C(=O)c1cc(OCCCC(=O)CCCCCN=[N+]=[N-])cc(C(=O)N(CC(C)=O)CC(=O)O)c1.CCCNC(=O)CN(CC(=O)NCCC)C(=O)c1cc(OCCCC(=O)CCCCCN=[N+]=[N-])cc(C(=O)N(CC(=O)NCCC)CC(=O)NCCC)c1.

What is the InChIKey of 1-[2-acetyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[[3-(9-azido-4-oxononoxy)-5-[carboxymethyl(2-oxopropyl)carbamoyl]benzoyl]-(2-oxopropyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-1-N,1-N,3-N,3-N-tetrakis[2-oxo-2-(propylamino)ethyl]benzene-1,3-dicarboxamide?

The InChIKey is ZIWQZYGPNZDTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59N9O8.C27H35N5O10.C26H44O12/c1-5-15-39-32(48)24-45(25-33(49)40-16-6-2)36(52)28-21-29(37(53)46(26-34(50)41-17-7-3)27-35(51)42-18-8-4)23-31(22-28)54-20-12-14-30(47)13-10-9-11-19-43-44-38;1-18(33)14-31(16-24(36)37)26(40)20-11-21(27(41)32(15-19(2)34)17-25(38)39)13-23(12-20)42-10-6-8-22(35)7-4-3-5-9-29-30-28;1-10(2)26-25(35)24(34)22(32)19(38-26)9-36-16-6-14(11(3)28)15(12(4)29)7-17(16)37-18-5-13(8-27)20(30)23(33)21(18)31/h21-23H,5-20,24-27H2,1-4H3,(H,39,48)(H,40,49)(H,41,50)(H,42,51);11-13H,3-10,14-17H2,1-2H3,(H,36,37)(H,38,39);10,13-27,30-35H,5-9H2,1-4H3.

What are the key properties of 1-[2-acetyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[[3-(9-azido-4-oxononoxy)-5-[carboxymethyl(2-oxopropyl)carbamoyl]benzoyl]-(2-oxopropyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-1-N,1-N,3-N,3-N-tetrakis[2-oxo-2-(propylamino)ethyl]benzene-1,3-dicarboxamide?

1-[2-acetyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[[3-(9-azido-4-oxononoxy)-5-[carboxymethyl(2-oxopropyl)carbamoyl]benzoyl]-(2-oxopropyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-1-N,1-N,3-N,3-N-tetrakis[2-oxo-2-(propylamino)ethyl]benzene-1,3-dicarboxamide has a molecular weight of 1896.16 g/mol, XLogP of 3.72, 59 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-acetyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(3,4,5-trihydroxy-6-propan-2-yloxan-2-yl)methoxy]cyclohexyl]ethanone;2-[[3-(9-azido-4-oxononoxy)-5-[carboxymethyl(2-oxopropyl)carbamoyl]benzoyl]-(2-oxopropyl)amino]acetic acid;5-(9-azido-4-oxononoxy)-1-N,1-N,3-N,3-N-tetrakis[2-oxo-2-(propylamino)ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 162132821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).