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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]oxan-2-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

C69H92N12O27 — CID 22278388

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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]oxan-2-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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]oxan-2-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 22278388) has the molecular formula C69H92N12O27 and a molecular weight of 1521.55 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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]oxan-2-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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]oxan-2-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: 22278388
• Molecular Formula: C69H92N12O27
• Molecular Weight: 1521.55 g/mol
• Exact Mass: 1520.62
• 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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]oxan-2-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: COc1ccc(COC2C(CO)OC(OC3C(CO)OC(Oc4ccc(CC5NC(=O)C(C(C)c6ccccc6)NC(=O)CNC(=O)C(CO)NC(=O)C(C(O)C6CN=C(N)N6C6OC(CO)C(O)C(O)C6O)NC(=O)C(C(O)C6CN=C(N)N6)NC5=O)cc4)C(O)C3O)C(O)C2O)cc1OCc1ccccc1
• InChI: InChI=1S/C69H92N12O27/c1-30(34-11-7-4-8-12-34)46-62(98)75-36(19-31-13-16-35(17-14-31)104-66-57(95)54(92)59(44(27-85)107-66)108-67-56(94)53(91)58(43(26-84)106-67)103-29-33-15-18-40(101-2)41(20-33)102-28-32-9-5-3-6-10-32)61(97)79-47(49(87)37-21-73-68(70)77-37)64(100)80-48(63(99)76-38(24-82)60(96)72-23-45(86)78-46)50(88)39-22-74-69(71)81(39)65-55(93)52(90)51(89)42(25-83)105-65/h3-18,20,30,36-39,42-44,46-59,65-67,82-85,87-95H,19,21-29H2,1-2H3,(H2,71,74)(H,72,96)(H,75,98)(H,76,99)(H,78,86)(H,79,97)(H,80,100)(H3,70,73,77)
• InChIKey: WTKJLANVHBMBSD-UHFFFAOYSA-N
• XLogP: -9.80
• TPSA: 603.46 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 33
• Rotatable Bonds: 24
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1521.55
LogP ≤ 5	-9.80
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	33

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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]oxan-2-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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]oxan-2-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 22278388) 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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]oxan-2-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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]oxan-2-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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]oxan-2-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 COc1ccc(COC2C(CO)OC(OC3C(CO)OC(Oc4ccc(CC5NC(=O)C(C(C)c6ccccc6)NC(=O)CNC(=O)C(CO)NC(=O)C(C(O)C6CN=C(N)N6C6OC(CO)C(O)C(O)C6O)NC(=O)C(C(O)C6CN=C(N)N6)NC5=O)cc4)C(O)C3O)C(O)C2O)cc1OCc1ccccc1.

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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]oxan-2-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 WTKJLANVHBMBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H92N12O27/c1-30(34-11-7-4-8-12-34)46-62(98)75-36(19-31-13-16-35(17-14-31)104-66-57(95)54(92)59(44(27-85)107-66)108-67-56(94)53(91)58(43(26-84)106-67)103-29-33-15-18-40(101-2)41(20-33)102-28-32-9-5-3-6-10-32)61(97)79-47(49(87)37-21-73-68(70)77-37)64(100)80-48(63(99)76-38(24-82)60(96)72-23-45(86)78-46)50(88)39-22-74-69(71)81(39)65-55(93)52(90)51(89)42(25-83)105-65/h3-18,20,30,36-39,42-44,46-59,65-67,82-85,87-95H,19,21-29H2,1-2H3,(H2,71,74)(H,72,96)(H,75,98)(H,76,99)(H,78,86)(H,79,97)(H,80,100)(H3,70,73,77).

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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]oxan-2-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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]oxan-2-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 1521.55 g/mol, XLogP of -9.80, 24 rotatable bonds, 22 hydrogen bond donors, and 33 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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]oxan-2-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 22278388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).