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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(4-propoxyphenyl)methoxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

C64H90N12O26 — CID 22278229

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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(4-propoxyphenyl)methoxymethyl]oxan-2-yl]oxyoxan-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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(4-propoxyphenyl)methoxymethyl]oxan-2-yl]oxyoxan-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 22278229) has the molecular formula C64H90N12O26 and a molecular weight of 1443.48 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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(4-propoxyphenyl)methoxymethyl]oxan-2-yl]oxyoxan-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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(4-propoxyphenyl)methoxymethyl]oxan-2-yl]oxyoxan-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: 22278229
• Molecular Formula: C64H90N12O26
• Molecular Weight: 1443.48 g/mol
• Exact Mass: 1442.61
• 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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(4-propoxyphenyl)methoxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
• SMILES: CCCOc1ccc(COCC2OC(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)C(O)C2O)cc1
• InChI: InChI=1S/C64H90N12O26/c1-3-17-97-31-13-11-29(12-14-31)25-96-26-39-47(84)49(86)52(89)62(101-39)102-54-38(24-79)100-61(53(90)50(54)87)98-32-15-9-28(10-16-32)18-33-56(92)74-42(44(81)34-19-68-63(65)72-34)59(95)75-43(45(82)36-20-69-64(66)76(36)60-51(88)48(85)46(83)37(23-78)99-60)58(94)71-35(22-77)55(91)67-21-40(80)73-41(57(93)70-33)27(2)30-7-5-4-6-8-30/h4-16,27,33-39,41-54,60-62,77-79,81-90H,3,17-26H2,1-2H3,(H2,66,69)(H,67,91)(H,70,93)(H,71,94)(H,73,80)(H,74,92)(H,75,95)(H3,65,68,72)
• InChIKey: XCZIBOYNBSNILS-UHFFFAOYSA-N
• XLogP: -10.60
• TPSA: 594.23 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 32
• Rotatable Bonds: 23
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1443.48
LogP ≤ 5	-10.60
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	32

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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(4-propoxyphenyl)methoxymethyl]oxan-2-yl]oxyoxan-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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(4-propoxyphenyl)methoxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 22278229) 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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(4-propoxyphenyl)methoxymethyl]oxan-2-yl]oxyoxan-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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(4-propoxyphenyl)methoxymethyl]oxan-2-yl]oxyoxan-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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(4-propoxyphenyl)methoxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is CCCOc1ccc(COCC2OC(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)C(O)C2O)cc1.

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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(4-propoxyphenyl)methoxymethyl]oxan-2-yl]oxyoxan-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 XCZIBOYNBSNILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H90N12O26/c1-3-17-97-31-13-11-29(12-14-31)25-96-26-39-47(84)49(86)52(89)62(101-39)102-54-38(24-79)100-61(53(90)50(54)87)98-32-15-9-28(10-16-32)18-33-56(92)74-42(44(81)34-19-68-63(65)72-34)59(95)75-43(45(82)36-20-69-64(66)76(36)60-51(88)48(85)46(83)37(23-78)99-60)58(94)71-35(22-77)55(91)67-21-40(80)73-41(57(93)70-33)27(2)30-7-5-4-6-8-30/h4-16,27,33-39,41-54,60-62,77-79,81-90H,3,17-26H2,1-2H3,(H2,66,69)(H,67,91)(H,70,93)(H,71,94)(H,73,80)(H,74,92)(H,75,95)(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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(4-propoxyphenyl)methoxymethyl]oxan-2-yl]oxyoxan-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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(4-propoxyphenyl)methoxymethyl]oxan-2-yl]oxyoxan-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 1443.48 g/mol, XLogP of -10.60, 23 rotatable bonds, 22 hydrogen bond donors, and 32 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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(4-propoxyphenyl)methoxymethyl]oxan-2-yl]oxyoxan-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 22278229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).