[6-[6-[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl heptanoate

C61H90N12O26 — CID 87982471

About [6-[6-[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl heptanoate

[6-[6-[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl heptanoate (PubChem CID 87982471) has the molecular formula C61H90N12O26 and a molecular weight of 1407.45 g/mol. Its IUPAC name is [6-[6-[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl heptanoate.

Molecular Properties

• Compound Name: [6-[6-[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl heptanoate
• PubChem CID: 87982471
• Molecular Formula: C61H90N12O26
• Molecular Weight: 1407.45 g/mol
• Exact Mass: 1406.61
• IUPAC Name: [6-[6-[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl heptanoate
• SMILES: CCCCCCC(=O)OCC1OC(OC2C(CO)OC(N3C(=O)C(C(C)c4ccccc4)NC(=O)CNC(=O)C(CO)NC(=O)C(C(O)C4CN=C(N)N4C4OC(CO)C(O)C(O)C4O)NC(=O)C(C(O)C4CN=C(N)N4)NC(=O)C3Cc3ccc(O)cc3)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C61H90N12O26/c1-3-4-5-9-12-37(79)95-24-35-44(83)46(85)50(89)59(98-35)99-51-34(23-76)97-57(49(88)47(51)86)72-31(17-26-13-15-28(77)16-14-26)53(91)70-39(41(80)29-18-65-60(62)68-29)55(93)71-40(42(81)32-19-66-61(63)73(32)58-48(87)45(84)43(82)33(22-75)96-58)54(92)67-30(21-74)52(90)64-20-36(78)69-38(56(72)94)25(2)27-10-7-6-8-11-27/h6-8,10-11,13-16,25,29-35,38-51,57-59,74-77,80-89H,3-5,9,12,17-24H2,1-2H3,(H2,63,66)(H,64,90)(H,67,92)(H,69,78)(H,70,91)(H,71,93)(H3,62,65,68)
• InChIKey: QHUAMMLUWSKANG-UHFFFAOYSA-N
• XLogP: -11.05
• TPSA: 604.28 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 32
• Rotatable Bonds: 22
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1407.45
LogP ≤ 5	-11.05
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[6-[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl heptanoate?

The IUPAC name of [6-[6-[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl heptanoate (CID 87982471) is [6-[6-[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl heptanoate.

What is the SMILES notation for [6-[6-[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl heptanoate?

The canonical SMILES for [6-[6-[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl heptanoate is CCCCCCC(=O)OCC1OC(OC2C(CO)OC(N3C(=O)C(C(C)c4ccccc4)NC(=O)CNC(=O)C(CO)NC(=O)C(C(O)C4CN=C(N)N4C4OC(CO)C(O)C(O)C4O)NC(=O)C(C(O)C4CN=C(N)N4)NC(=O)C3Cc3ccc(O)cc3)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [6-[6-[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl heptanoate?

The InChIKey is QHUAMMLUWSKANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H90N12O26/c1-3-4-5-9-12-37(79)95-24-35-44(83)46(85)50(89)59(98-35)99-51-34(23-76)97-57(49(88)47(51)86)72-31(17-26-13-15-28(77)16-14-26)53(91)70-39(41(80)29-18-65-60(62)68-29)55(93)71-40(42(81)32-19-66-61(63)73(32)58-48(87)45(84)43(82)33(22-75)96-58)54(92)67-30(21-74)52(90)64-20-36(78)69-38(56(72)94)25(2)27-10-7-6-8-11-27/h6-8,10-11,13-16,25,29-35,38-51,57-59,74-77,80-89H,3-5,9,12,17-24H2,1-2H3,(H2,63,66)(H,64,90)(H,67,92)(H,69,78)(H,70,91)(H,71,93)(H3,62,65,68).

What are the key properties of [6-[6-[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl heptanoate?

[6-[6-[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl heptanoate has a molecular weight of 1407.45 g/mol, XLogP of -11.05, 22 rotatable bonds, 22 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[6-[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl heptanoate is sourced from PubChem (CID 87982471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).