9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

C42H59N13O15 — CID 22278231

IUPAC9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC(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)c(N)c2)NC1=O
InChIInChI=1S/C42H59N13O15/c1-16(18-5-3-2-4-6-18)27-37(67)49-20(10-17-7-8-24(58)19(43)9-17)36(66)53-28(30(60)21-11-47-41(44)51-21)39(69)54-29(38(68)50-22(14-56)35(65)46-13-26(59)52-27)31(61)23-12-48-42(45)55(23)40-34(64)33(63)32(62)25(15-57)70-40/h2-9,16,20-23,25,27-34,40,56-58,60-64H,10-15,43H2,1H3,(H2,45,48)(H,46,65)(H,49,67)(H,50,68)(H,52,59)(H,53,66)(H,54,69)(H3,44,47,51)
InChIKeyWLWQIEXXCNAQEN-UHFFFAOYSA-N
MW986.01 g/mol
LogP-9.33
Rot. Bonds11

About 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-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]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 22278231) has the molecular formula C42H59N13O15 and a molecular weight of 986.01 g/mol. Its IUPAC name is 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID22278231
Molecular FormulaC42H59N13O15
Molecular Weight986.01 g/mol
Exact Mass985.43
IUPAC Name9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC(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)c(N)c2)NC1=O
InChIInChI=1S/C42H59N13O15/c1-16(18-5-3-2-4-6-18)27-37(67)49-20(10-17-7-8-24(58)19(43)9-17)36(66)53-28(30(60)21-11-47-41(44)51-21)39(69)54-29(38(68)50-22(14-56)35(65)46-13-26(59)52-27)31(61)23-12-48-42(45)55(23)40-34(64)33(63)32(62)25(15-57)70-40/h2-9,16,20-23,25,27-34,40,56-58,60-64H,10-15,43H2,1H3,(H2,45,48)(H,46,65)(H,49,67)(H,50,68)(H,52,59)(H,53,66)(H,54,69)(H3,44,47,51)
InChIKeyWLWQIEXXCNAQEN-UHFFFAOYSA-N
XLogP-9.33
TPSA463.72 Ų
H-Bond Donors18
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.01
LogP ≤ 5-9.33
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-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]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 22278231) is 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-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]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-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]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone 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)c(N)c2)NC1=O.
What is the InChIKey of 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is WLWQIEXXCNAQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59N13O15/c1-16(18-5-3-2-4-6-18)27-37(67)49-20(10-17-7-8-24(58)19(43)9-17)36(66)53-28(30(60)21-11-47-41(44)51-21)39(69)54-29(38(68)50-22(14-56)35(65)46-13-26(59)52-27)31(61)23-12-48-42(45)55(23)40-34(64)33(63)32(62)25(15-57)70-40/h2-9,16,20-23,25,27-34,40,56-58,60-64H,10-15,43H2,1H3,(H2,45,48)(H,46,65)(H,49,67)(H,50,68)(H,52,59)(H,53,66)(H,54,69)(H3,44,47,51).
What are the key properties of 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-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]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 986.01 g/mol, XLogP of -9.33, 11 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-12-[(3-amino-4-hydroxyphenyl)methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 22278231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).