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]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C55H82N12O25 — CID 162017472

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]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162017472) has the molecular formula C55H82N12O25 and a molecular weight of 1311.32 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]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162017472
• Molecular Formula: C55H82N12O25
• Molecular Weight: 1311.32 g/mol
• Exact Mass: 1310.55
• 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]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• 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(O)cc2)NC1=O.CC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C42H58N12O15.C13H24O10/c1-17(19-5-3-2-4-6-19)27-37(66)48-21(11-18-7-9-20(57)10-8-18)36(65)52-28(30(59)22-12-46-41(43)50-22)39(68)53-29(38(67)49-23(15-55)35(64)45-14-26(58)51-27)31(60)24-13-47-42(44)54(24)40-34(63)33(62)32(61)25(16-56)69-40;1-4-7(16)10(19)12(6(3-15)21-4)23-13-11(20)9(18)8(17)5(2-14)22-13/h2-10,17,21-25,27-34,40,55-57,59-63H,11-16H2,1H3,(H2,44,47)(H,45,64)(H,48,66)(H,49,67)(H,51,58)(H,52,65)(H,53,68)(H3,43,46,50);4-20H,2-3H2,1H3
• InChIKey: YUHNLBIKMTVHCQ-UHFFFAOYSA-N
• XLogP: -13.24
• TPSA: 607.00 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 31
• Rotatable Bonds: 15
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.32
LogP ≤ 5	-13.24
H-Bond Donors ≤ 5	24
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]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

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]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162017472) 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]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

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]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 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(O)cc2)NC1=O.CC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O.

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]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is YUHNLBIKMTVHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58N12O15.C13H24O10/c1-17(19-5-3-2-4-6-19)27-37(66)48-21(11-18-7-9-20(57)10-8-18)36(65)52-28(30(59)22-12-46-41(43)50-22)39(68)53-29(38(67)49-23(15-55)35(64)45-14-26(58)51-27)31(60)24-13-47-42(44)54(24)40-34(63)33(62)32(61)25(16-56)69-40;1-4-7(16)10(19)12(6(3-15)21-4)23-13-11(20)9(18)8(17)5(2-14)22-13/h2-10,17,21-25,27-34,40,55-57,59-63H,11-16H2,1H3,(H2,44,47)(H,45,64)(H,48,66)(H,49,67)(H,51,58)(H,52,65)(H,53,68)(H3,43,46,50);4-20H,2-3H2,1H3.

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]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

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]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1311.32 g/mol, XLogP of -13.24, 15 rotatable bonds, 24 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]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone;2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162017472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).