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]-15-[1-(4-chlorophenyl)propyl]-12-[[4-[5-[(2-cyclohexyl-7,8-dihydroxy-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-(hydroxymethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

C62H89ClN12O25 — CID 87989714

IUPAC9-[(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]-15-[1-(4-chlorophenyl)propyl]-12-[[4-[5-[(2-cyclohexyl-7,8-dihydroxy-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-(hydroxymethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCCC(c1ccc(Cl)cc1)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(OC3OC(CO)C(OC4OC5COC(C6CCCCC6)OC5C(O)C4O)C(O)C3O)cc2)NC1=O
InChIInChI=1S/C62H89ClN12O25/c1-2-29(25-10-12-27(63)13-11-25)38-54(91)69-30(16-24-8-14-28(15-9-24)95-59-48(87)45(84)50(35(22-78)97-59)100-60-49(88)46(85)51-36(98-60)23-94-58(99-51)26-6-4-3-5-7-26)53(90)73-39(41(80)31-17-67-61(64)71-31)56(93)74-40(55(92)70-32(20-76)52(89)66-19-37(79)72-38)42(81)33-18-68-62(65)75(33)57-47(86)44(83)43(82)34(21-77)96-57/h8-15,26,29-36,38-51,57-60,76-78,80-88H,2-7,16-23H2,1H3,(H2,65,68)(H,66,89)(H,69,91)(H,70,92)(H,72,79)(H,73,90)(H,74,93)(H3,64,67,71)
InChIKeyNVKRZTHDDSXNHE-UHFFFAOYSA-N
MW1437.91 g/mol
LogP-9.60
Rot. Bonds18

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]-15-[1-(4-chlorophenyl)propyl]-12-[[4-[5-[(2-cyclohexyl-7,8-dihydroxy-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-(hydroxymethyl)-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]-15-[1-(4-chlorophenyl)propyl]-12-[[4-[5-[(2-cyclohexyl-7,8-dihydroxy-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-(hydroxymethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 87989714) has the molecular formula C62H89ClN12O25 and a molecular weight of 1437.91 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]-15-[1-(4-chlorophenyl)propyl]-12-[[4-[5-[(2-cyclohexyl-7,8-dihydroxy-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-(hydroxymethyl)-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]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-15-[1-(4-chlorophenyl)propyl]-12-[[4-[5-[(2-cyclohexyl-7,8-dihydroxy-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-(hydroxymethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID87989714
Molecular FormulaC62H89ClN12O25
Molecular Weight1437.91 g/mol
Exact Mass1436.58
IUPAC Name9-[(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]-15-[1-(4-chlorophenyl)propyl]-12-[[4-[5-[(2-cyclohexyl-7,8-dihydroxy-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-(hydroxymethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCCC(c1ccc(Cl)cc1)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(OC3OC(CO)C(OC4OC5COC(C6CCCCC6)OC5C(O)C4O)C(O)C3O)cc2)NC1=O
InChIInChI=1S/C62H89ClN12O25/c1-2-29(25-10-12-27(63)13-11-25)38-54(91)69-30(16-24-8-14-28(15-9-24)95-59-48(87)45(84)50(35(22-78)97-59)100-60-49(88)46(85)51-36(98-60)23-94-58(99-51)26-6-4-3-5-7-26)53(90)73-39(41(80)31-17-67-61(64)71-31)56(93)74-40(55(92)70-32(20-76)52(89)66-19-37(79)72-38)42(81)33-18-68-62(65)75(33)57-47(86)44(83)43(82)34(21-77)96-57/h8-15,26,29-36,38-51,57-60,76-78,80-88H,2-7,16-23H2,1H3,(H2,65,68)(H,66,89)(H,69,91)(H,70,92)(H,72,79)(H,73,90)(H,74,93)(H3,64,67,71)
InChIKeyNVKRZTHDDSXNHE-UHFFFAOYSA-N
XLogP-9.60
TPSA574.00 Ų
H-Bond Donors21
H-Bond Acceptors31
Rotatable Bonds18
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001437.91
LogP ≤ 5-9.60
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1031

Analyze 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]-15-[1-(4-chlorophenyl)propyl]-12-[[4-[5-[(2-cyclohexyl-7,8-dihydroxy-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-(hydroxymethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone with MolForge

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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]-15-[1-(4-chlorophenyl)propyl]-12-[[4-[5-[(2-cyclohexyl-7,8-dihydroxy-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-(hydroxymethyl)-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]-15-[1-(4-chlorophenyl)propyl]-12-[[4-[5-[(2-cyclohexyl-7,8-dihydroxy-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-(hydroxymethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 87989714) 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]-15-[1-(4-chlorophenyl)propyl]-12-[[4-[5-[(2-cyclohexyl-7,8-dihydroxy-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-(hydroxymethyl)-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]-15-[1-(4-chlorophenyl)propyl]-12-[[4-[5-[(2-cyclohexyl-7,8-dihydroxy-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-(hydroxymethyl)-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]-15-[1-(4-chlorophenyl)propyl]-12-[[4-[5-[(2-cyclohexyl-7,8-dihydroxy-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-(hydroxymethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is CCC(c1ccc(Cl)cc1)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(OC3OC(CO)C(OC4OC5COC(C6CCCCC6)OC5C(O)C4O)C(O)C3O)cc2)NC1=O.
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]-15-[1-(4-chlorophenyl)propyl]-12-[[4-[5-[(2-cyclohexyl-7,8-dihydroxy-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-(hydroxymethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is NVKRZTHDDSXNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H89ClN12O25/c1-2-29(25-10-12-27(63)13-11-25)38-54(91)69-30(16-24-8-14-28(15-9-24)95-59-48(87)45(84)50(35(22-78)97-59)100-60-49(88)46(85)51-36(98-60)23-94-58(99-51)26-6-4-3-5-7-26)53(90)73-39(41(80)31-17-67-61(64)71-31)56(93)74-40(55(92)70-32(20-76)52(89)66-19-37(79)72-38)42(81)33-18-68-62(65)75(33)57-47(86)44(83)43(82)34(21-77)96-57/h8-15,26,29-36,38-51,57-60,76-78,80-88H,2-7,16-23H2,1H3,(H2,65,68)(H,66,89)(H,69,91)(H,70,92)(H,72,79)(H,73,90)(H,74,93)(H3,64,67,71).
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]-15-[1-(4-chlorophenyl)propyl]-12-[[4-[5-[(2-cyclohexyl-7,8-dihydroxy-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-(hydroxymethyl)-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]-15-[1-(4-chlorophenyl)propyl]-12-[[4-[5-[(2-cyclohexyl-7,8-dihydroxy-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-(hydroxymethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 1437.91 g/mol, XLogP of -9.60, 18 rotatable bonds, 21 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]-15-[1-(4-chlorophenyl)propyl]-12-[[4-[5-[(2-cyclohexyl-7,8-dihydroxy-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-(hydroxymethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 87989714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).