3-(2-amino-4,5-dihydro-1H-imidazol-5-yl)-18-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-6-[[4-[5-[[7,8-dihydroxy-2-(3-methoxyphenyl)-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]-3,15-bis(hydroxymethyl)-9-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

C62H84N12O26 — CID 87195009

About 3-(2-amino-4,5-dihydro-1H-imidazol-5-yl)-18-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-6-[[4-[5-[[7,8-dihydroxy-2-(3-methoxyphenyl)-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]-3,15-bis(hydroxymethyl)-9-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

3-(2-amino-4,5-dihydro-1H-imidazol-5-yl)-18-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-6-[[4-[5-[[7,8-dihydroxy-2-(3-methoxyphenyl)-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]-3,15-bis(hydroxymethyl)-9-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 87195009) has the molecular formula C62H84N12O26 and a molecular weight of 1413.41 g/mol. Its IUPAC name is 3-(2-amino-4,5-dihydro-1H-imidazol-5-yl)-18-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-6-[[4-[5-[[7,8-dihydroxy-2-(3-methoxyphenyl)-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]-3,15-bis(hydroxymethyl)-9-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

• Compound Name: 3-(2-amino-4,5-dihydro-1H-imidazol-5-yl)-18-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-6-[[4-[5-[[7,8-dihydroxy-2-(3-methoxyphenyl)-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]-3,15-bis(hydroxymethyl)-9-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
• PubChem CID: 87195009
• Molecular Formula: C62H84N12O26
• Molecular Weight: 1413.41 g/mol
• Exact Mass: 1412.56
• IUPAC Name: 3-(2-amino-4,5-dihydro-1H-imidazol-5-yl)-18-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-6-[[4-[5-[[7,8-dihydroxy-2-(3-methoxyphenyl)-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]-3,15-bis(hydroxymethyl)-9-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
• SMILES: COc1cccc(C2OCC3OC(OC4C(CO)OC(Oc5ccc(CC6NC(=O)C(C(C)c7ccccc7)NC(=O)CNC(=O)C(CO)NC(=O)C(C(O)C7CN=C(N)N7C7OC(CO)C(O)C(O)C7O)NC(=O)C(CO)(C7CN=C(N)N7)NC6=O)cc5)C(O)C4O)C(O)C(O)C3O2)c1
• InChI: InChI=1S/C62H84N12O26/c1-25(27-7-4-3-5-8-27)39-53(90)68-31(15-26-11-13-29(14-12-26)95-57-47(86)44(83)49(35(22-77)97-57)100-58-48(87)45(84)50-36(98-58)23-94-56(99-50)28-9-6-10-30(16-28)93-2)52(89)73-62(24-78,37-18-66-60(63)70-37)59(92)72-40(54(91)69-32(20-75)51(88)65-19-38(79)71-39)41(80)33-17-67-61(64)74(33)55-46(85)43(82)42(81)34(21-76)96-55/h3-14,16,25,31-37,39-50,55-58,75-78,80-87H,15,17-24H2,1-2H3,(H2,64,67)(H,65,88)(H,68,90)(H,69,91)(H,71,79)(H,72,92)(H,73,89)(H3,63,66,70)
• InChIKey: WBCMILFJQSUNLM-UHFFFAOYSA-N
• XLogP: -10.84
• TPSA: 583.23 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 32
• Rotatable Bonds: 18
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1413.41
LogP ≤ 5	-10.84
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4,5-dihydro-1H-imidazol-5-yl)-18-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-6-[[4-[5-[[7,8-dihydroxy-2-(3-methoxyphenyl)-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]-3,15-bis(hydroxymethyl)-9-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?

The IUPAC name of 3-(2-amino-4,5-dihydro-1H-imidazol-5-yl)-18-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-6-[[4-[5-[[7,8-dihydroxy-2-(3-methoxyphenyl)-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]-3,15-bis(hydroxymethyl)-9-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 87195009) is 3-(2-amino-4,5-dihydro-1H-imidazol-5-yl)-18-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-6-[[4-[5-[[7,8-dihydroxy-2-(3-methoxyphenyl)-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]-3,15-bis(hydroxymethyl)-9-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

What is the SMILES notation for 3-(2-amino-4,5-dihydro-1H-imidazol-5-yl)-18-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-6-[[4-[5-[[7,8-dihydroxy-2-(3-methoxyphenyl)-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]-3,15-bis(hydroxymethyl)-9-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?

The canonical SMILES for 3-(2-amino-4,5-dihydro-1H-imidazol-5-yl)-18-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-6-[[4-[5-[[7,8-dihydroxy-2-(3-methoxyphenyl)-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]-3,15-bis(hydroxymethyl)-9-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is COc1cccc(C2OCC3OC(OC4C(CO)OC(Oc5ccc(CC6NC(=O)C(C(C)c7ccccc7)NC(=O)CNC(=O)C(CO)NC(=O)C(C(O)C7CN=C(N)N7C7OC(CO)C(O)C(O)C7O)NC(=O)C(CO)(C7CN=C(N)N7)NC6=O)cc5)C(O)C4O)C(O)C(O)C3O2)c1.

What is the InChIKey of 3-(2-amino-4,5-dihydro-1H-imidazol-5-yl)-18-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-6-[[4-[5-[[7,8-dihydroxy-2-(3-methoxyphenyl)-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]-3,15-bis(hydroxymethyl)-9-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?

The InChIKey is WBCMILFJQSUNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H84N12O26/c1-25(27-7-4-3-5-8-27)39-53(90)68-31(15-26-11-13-29(14-12-26)95-57-47(86)44(83)49(35(22-77)97-57)100-58-48(87)45(84)50-36(98-58)23-94-56(99-50)28-9-6-10-30(16-28)93-2)52(89)73-62(24-78,37-18-66-60(63)70-37)59(92)72-40(54(91)69-32(20-75)51(88)65-19-38(79)71-39)41(80)33-17-67-61(64)74(33)55-46(85)43(82)42(81)34(21-76)96-55/h3-14,16,25,31-37,39-50,55-58,75-78,80-87H,15,17-24H2,1-2H3,(H2,64,67)(H,65,88)(H,68,90)(H,69,91)(H,71,79)(H,72,92)(H,73,89)(H3,63,66,70).

What are the key properties of 3-(2-amino-4,5-dihydro-1H-imidazol-5-yl)-18-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-6-[[4-[5-[[7,8-dihydroxy-2-(3-methoxyphenyl)-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]-3,15-bis(hydroxymethyl)-9-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?

3-(2-amino-4,5-dihydro-1H-imidazol-5-yl)-18-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-6-[[4-[5-[[7,8-dihydroxy-2-(3-methoxyphenyl)-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]-3,15-bis(hydroxymethyl)-9-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 1413.41 g/mol, XLogP of -10.84, 18 rotatable bonds, 21 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-4,5-dihydro-1H-imidazol-5-yl)-18-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-6-[[4-[5-[[7,8-dihydroxy-2-(3-methoxyphenyl)-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]-3,15-bis(hydroxymethyl)-9-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 87195009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).