9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-[(3-methylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

C42H59N13O15 — CID 87319609

About 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-[(3-methylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-[(3-methylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 87319609) has the molecular formula C42H59N13O15 and a molecular weight of 986.01 g/mol. Its IUPAC name is 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-[(3-methylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

• Compound Name: 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-[(3-methylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
• PubChem CID: 87319609
• Molecular Formula: C42H59N13O15
• Molecular Weight: 986.01 g/mol
• Exact Mass: 985.43
• IUPAC Name: 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-[(3-methylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
• SMILES: Cc1cccc(CC2NC(=O)CNC(=O)C(CO)NC(=O)C(C(O)C3CN=C(N)N3C3OC(CO)C(O)C(O)C3O)NC(=O)C(C(O)C3CN=C(N)N3)NC(=O)C(Cc3ccc(O)c(N)c3)NC2=O)c1
• InChI: InChI=1S/C42H59N13O15/c1-16-3-2-4-17(7-16)9-20-36(66)50-21(10-18-5-6-25(58)19(43)8-18)37(67)53-28(30(60)22-11-47-41(44)52-22)39(69)54-29(38(68)51-23(14-56)35(65)46-13-27(59)49-20)31(61)24-12-48-42(45)55(24)40-34(64)33(63)32(62)26(15-57)70-40/h2-8,20-24,26,28-34,40,56-58,60-64H,9-15,43H2,1H3,(H2,45,48)(H,46,65)(H,49,59)(H,50,66)(H,51,68)(H,53,67)(H,54,69)(H3,44,47,52)
• InChIKey: RTTGYYCAHGNLTE-UHFFFAOYSA-N
• XLogP: -9.58
• TPSA: 463.72 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.01
LogP ≤ 5	-9.58
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-[(3-methylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?

The IUPAC name of 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-[(3-methylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 87319609) is 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-[(3-methylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

What is the SMILES notation for 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-[(3-methylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?

The canonical SMILES for 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-[(3-methylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is Cc1cccc(CC2NC(=O)CNC(=O)C(CO)NC(=O)C(C(O)C3CN=C(N)N3C3OC(CO)C(O)C(O)C3O)NC(=O)C(C(O)C3CN=C(N)N3)NC(=O)C(Cc3ccc(O)c(N)c3)NC2=O)c1.

What is the InChIKey of 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-[(3-methylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?

The InChIKey is RTTGYYCAHGNLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59N13O15/c1-16-3-2-4-17(7-16)9-20-36(66)50-21(10-18-5-6-25(58)19(43)8-18)37(67)53-28(30(60)22-11-47-41(44)52-22)39(69)54-29(38(68)51-23(14-56)35(65)46-13-27(59)49-20)31(61)24-12-48-42(45)55(24)40-34(64)33(63)32(62)26(15-57)70-40/h2-8,20-24,26,28-34,40,56-58,60-64H,9-15,43H2,1H3,(H2,45,48)(H,46,65)(H,49,59)(H,50,66)(H,51,68)(H,53,67)(H,54,69)(H3,44,47,52).

What are the key properties of 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-[(3-methylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?

9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-[(3-methylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 986.01 g/mol, XLogP of -9.58, 11 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-[(3-methylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 87319609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).