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-(7,8-dihydroxy-1',7',7'-trimethylspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-bicyclo[2.2.1]heptane]-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

C64H92N12O25 — CID 22278286

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-(7,8-dihydroxy-1',7',7'-trimethylspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-bicyclo[2.2.1]heptane]-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-(7,8-dihydroxy-1',7',7'-trimethylspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-bicyclo[2.2.1]heptane]-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 22278286) has the molecular formula C64H92N12O25 and a molecular weight of 1429.50 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-(7,8-dihydroxy-1',7',7'-trimethylspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-bicyclo[2.2.1]heptane]-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-(7,8-dihydroxy-1',7',7'-trimethylspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-bicyclo[2.2.1]heptane]-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: 22278286
• Molecular Formula: C64H92N12O25
• Molecular Weight: 1429.50 g/mol
• Exact Mass: 1428.63
• 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-(7,8-dihydroxy-1',7',7'-trimethylspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-bicyclo[2.2.1]heptane]-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(OC4OC5COC6(CC7CCC6(C)C7(C)C)OC5C(O)C4O)C(O)C3O)cc2)NC1=O
• InChI: InChI=1S/C64H92N12O25/c1-25(27-8-6-5-7-9-27)38-54(92)70-30(16-26-10-12-29(13-11-26)96-58-48(88)45(85)50(35(23-79)98-58)100-59-49(89)46(86)51-36(99-59)24-95-64(101-51)17-28-14-15-63(64,4)62(28,2)3)53(91)74-39(41(81)31-18-68-60(65)72-31)56(94)75-40(55(93)71-32(21-77)52(90)67-20-37(80)73-38)42(82)33-19-69-61(66)76(33)57-47(87)44(84)43(83)34(22-78)97-57/h5-13,25,28,30-36,38-51,57-59,77-79,81-89H,14-24H2,1-4H3,(H2,66,69)(H,67,90)(H,70,92)(H,71,93)(H,73,80)(H,74,91)(H,75,94)(H3,65,68,72)
• InChIKey: QLMBERZMMTXROH-UHFFFAOYSA-N
• XLogP: -10.01
• TPSA: 574.00 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1429.50
LogP ≤ 5	-10.01
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-(7,8-dihydroxy-1',7',7'-trimethylspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-bicyclo[2.2.1]heptane]-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-(7,8-dihydroxy-1',7',7'-trimethylspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-bicyclo[2.2.1]heptane]-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 22278286) 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-(7,8-dihydroxy-1',7',7'-trimethylspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-bicyclo[2.2.1]heptane]-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-(7,8-dihydroxy-1',7',7'-trimethylspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-bicyclo[2.2.1]heptane]-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-(7,8-dihydroxy-1',7',7'-trimethylspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-bicyclo[2.2.1]heptane]-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(OC4OC5COC6(CC7CCC6(C)C7(C)C)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-(7,8-dihydroxy-1',7',7'-trimethylspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-bicyclo[2.2.1]heptane]-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 QLMBERZMMTXROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H92N12O25/c1-25(27-8-6-5-7-9-27)38-54(92)70-30(16-26-10-12-29(13-11-26)96-58-48(88)45(85)50(35(23-79)98-58)100-59-49(89)46(86)51-36(99-59)24-95-64(101-51)17-28-14-15-63(64,4)62(28,2)3)53(91)74-39(41(81)31-18-68-60(65)72-31)56(94)75-40(55(93)71-32(21-77)52(90)67-20-37(80)73-38)42(82)33-19-69-61(66)76(33)57-47(87)44(84)43(83)34(22-78)97-57/h5-13,25,28,30-36,38-51,57-59,77-79,81-89H,14-24H2,1-4H3,(H2,66,69)(H,67,90)(H,70,92)(H,71,93)(H,73,80)(H,74,91)(H,75,94)(H3,65,68,72).

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-(7,8-dihydroxy-1',7',7'-trimethylspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-bicyclo[2.2.1]heptane]-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-(7,8-dihydroxy-1',7',7'-trimethylspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-bicyclo[2.2.1]heptane]-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 1429.50 g/mol, XLogP of -10.01, 16 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-(7,8-dihydroxy-1',7',7'-trimethylspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-bicyclo[2.2.1]heptane]-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 22278286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).