9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[5-[[2-[3-(4-chlorophenyl)phenyl]-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

C67H85ClN12O25 — CID 87195302

About 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[5-[[2-[3-(4-chlorophenyl)phenyl]-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-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]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[5-[[2-[3-(4-chlorophenyl)phenyl]-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 87195302) has the molecular formula C67H85ClN12O25 and a molecular weight of 1493.93 g/mol. Its IUPAC name is 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[5-[[2-[3-(4-chlorophenyl)phenyl]-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-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]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[5-[[2-[3-(4-chlorophenyl)phenyl]-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
• PubChem CID: 87195302
• Molecular Formula: C67H85ClN12O25
• Molecular Weight: 1493.93 g/mol
• Exact Mass: 1492.54
• IUPAC Name: 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[5-[[2-[3-(4-chlorophenyl)phenyl]-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
• SMILES: CC(c1ccccc1)C1NC(=O)CNC(=O)C(CO)NC(=O)C(C(O)C2CN=C(N)N2C2OC(CO)C(O)C(O)C2O)NC(=O)C(C(O)C2CN=C(N)N2)NC(=O)C(Cc2ccc(OC3OC(CO)C(OC4OC5COC(c6cccc(-c7ccc(Cl)cc7)c6)OC5C(O)C4O)C(O)C3O)cc2)NC1=O
• InChI: InChI=1S/C67H85ClN12O25/c1-27(29-6-3-2-4-7-29)43-59(96)74-35(18-28-10-16-34(17-11-28)100-64-53(92)50(89)55(40(25-83)102-64)105-65-54(93)51(90)56-41(103-65)26-99-63(104-56)32-9-5-8-31(19-32)30-12-14-33(68)15-13-30)58(95)78-44(46(85)36-20-72-66(69)76-36)61(98)79-45(60(97)75-37(23-81)57(94)71-22-42(84)77-43)47(86)38-21-73-67(70)80(38)62-52(91)49(88)48(87)39(24-82)101-62/h2-17,19,27,35-41,43-56,62-65,81-83,85-93H,18,20-26H2,1H3,(H2,70,73)(H,71,94)(H,74,96)(H,75,97)(H,77,84)(H,78,95)(H,79,98)(H3,69,72,76)
• InChIKey: FQILFEYVAVHDMC-UHFFFAOYSA-N
• XLogP: -8.53
• TPSA: 574.00 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1493.93
LogP ≤ 5	-8.53
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[5-[[2-[3-(4-chlorophenyl)phenyl]-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-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]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[5-[[2-[3-(4-chlorophenyl)phenyl]-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 87195302) is 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[5-[[2-[3-(4-chlorophenyl)phenyl]-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-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]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[5-[[2-[3-(4-chlorophenyl)phenyl]-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-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]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[5-[[2-[3-(4-chlorophenyl)phenyl]-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is CC(c1ccccc1)C1NC(=O)CNC(=O)C(CO)NC(=O)C(C(O)C2CN=C(N)N2C2OC(CO)C(O)C(O)C2O)NC(=O)C(C(O)C2CN=C(N)N2)NC(=O)C(Cc2ccc(OC3OC(CO)C(OC4OC5COC(c6cccc(-c7ccc(Cl)cc7)c6)OC5C(O)C4O)C(O)C3O)cc2)NC1=O.

What is the InChIKey of 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[5-[[2-[3-(4-chlorophenyl)phenyl]-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?

The InChIKey is FQILFEYVAVHDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H85ClN12O25/c1-27(29-6-3-2-4-7-29)43-59(96)74-35(18-28-10-16-34(17-11-28)100-64-53(92)50(89)55(40(25-83)102-64)105-65-54(93)51(90)56-41(103-65)26-99-63(104-56)32-9-5-8-31(19-32)30-12-14-33(68)15-13-30)58(95)78-44(46(85)36-20-72-66(69)76-36)61(98)79-45(60(97)75-37(23-81)57(94)71-22-42(84)77-43)47(86)38-21-73-67(70)80(38)62-52(91)49(88)48(87)39(24-82)101-62/h2-17,19,27,35-41,43-56,62-65,81-83,85-93H,18,20-26H2,1H3,(H2,70,73)(H,71,94)(H,74,96)(H,75,97)(H,77,84)(H,78,95)(H,79,98)(H3,69,72,76).

What are the key properties of 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[5-[[2-[3-(4-chlorophenyl)phenyl]-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-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]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[5-[[2-[3-(4-chlorophenyl)phenyl]-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 1493.93 g/mol, XLogP of -8.53, 18 rotatable bonds, 21 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[5-[[2-[3-(4-chlorophenyl)phenyl]-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 87195302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).