About N-[5-[[9-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]-6-(heptylamino)-6-oxohexyl]hexadecanamide;1-N,6-N-bis[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]-2-N-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxononyl]-10-(4-hydroxyphenyl)-9-(methylamino)-4,8-dioxodecane-1,2,6-tricarboxamide
N-[5-[[9-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]-6-(heptylamino)-6-oxohexyl]hexadecanamide;1-N,6-N-bis[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]-2-N-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxononyl]-10-(4-hydroxyphenyl)-9-(methylamino)-4,8-dioxodecane-1,2,6-tricarboxamide (PubChem CID 158109393) has the molecular formula C160H280N18O60
and a molecular weight of 3416.07 g/mol. Its IUPAC name is N-[5-[[9-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]-6-(heptylamino)-6-oxohexyl]hexadecanamide;1-N,6-N-bis[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]-2-N-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxononyl]-10-(4-hydroxyphenyl)-9-(methylamino)-4,8-dioxodecane-1,2,6-tricarboxamide.
Frequently Asked Questions
What is the IUPAC name of N-[5-[[9-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]-6-(heptylamino)-6-oxohexyl]hexadecanamide;1-N,6-N-bis[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]-2-N-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxononyl]-10-(4-hydroxyphenyl)-9-(methylamino)-4,8-dioxodecane-1,2,6-tricarboxamide?
The IUPAC name of N-[5-[[9-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]-6-(heptylamino)-6-oxohexyl]hexadecanamide;1-N,6-N-bis[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]-2-N-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxononyl]-10-(4-hydroxyphenyl)-9-(methylamino)-4,8-dioxodecane-1,2,6-tricarboxamide (CID 158109393) is N-[5-[[9-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]-6-(heptylamino)-6-oxohexyl]hexadecanamide;1-N,6-N-bis[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]-2-N-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxononyl]-10-(4-hydroxyphenyl)-9-(methylamino)-4,8-dioxodecane-1,2,6-tricarboxamide.
What is the SMILES notation for N-[5-[[9-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]-6-(heptylamino)-6-oxohexyl]hexadecanamide;1-N,6-N-bis[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]-2-N-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxononyl]-10-(4-hydroxyphenyl)-9-(methylamino)-4,8-dioxodecane-1,2,6-tricarboxamide?
The canonical SMILES for N-[5-[[9-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]-6-(heptylamino)-6-oxohexyl]hexadecanamide;1-N,6-N-bis[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]-2-N-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxononyl]-10-(4-hydroxyphenyl)-9-(methylamino)-4,8-dioxodecane-1,2,6-tricarboxamide is CCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)C(CCCCNC(=O)COCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)CC(=O)C(CCCCNC(=O)COCCOCCOCCO[C@@H]1C[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)NC(=O)COCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)C(=O)NCCCCCCC.CNC(Cc1ccc(O)cc1)C(=O)CC(CC(=O)CC(CC(=O)NCC(=O)NCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)C(=O)NCC(=O)CCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)C1NC(C)=O)C(=O)NCC(=O)NCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O.
What is the InChIKey of N-[5-[[9-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]-6-(heptylamino)-6-oxohexyl]hexadecanamide;1-N,6-N-bis[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]-2-N-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxononyl]-10-(4-hydroxyphenyl)-9-(methylamino)-4,8-dioxodecane-1,2,6-tricarboxamide?
The InChIKey is FQFVRQPSLOAYQC-JCSOQANISA-N. The full InChI is InChI=1S/C91H167N9O33.C69H113N9O27/c1-6-8-10-12-13-14-15-16-17-18-19-20-22-33-75(108)92-34-29-25-32-70(89(119)95-37-26-21-11-9-7-2)100-88(118)67(30-23-27-35-93-76(109)61-126-48-45-121-39-42-124-51-54-130-90-80(97-65(4)105)86(116)83(113)73(59-102)132-90)56-71(107)69(99-78(111)63-128-49-46-122-40-43-125-52-55-131-91-81(98-66(5)106)87(117)84(114)74(60-103)133-91)31-24-28-36-94-77(110)62-127-47-44-120-38-41-123-50-53-129-72-57-68(58-101)82(112)85(115)79(72)96-64(3)104;1-39(82)76-56-62(95)59(92)50(36-79)103-67(56)100-25-15-9-5-6-12-18-46(86)33-74-66(99)44(32-53(89)73-34-54(90)71-23-13-7-10-16-26-101-68-57(77-40(2)83)63(96)60(93)51(37-80)104-68)30-47(87)29-43(31-49(88)48(70-4)28-42-19-21-45(85)22-20-42)65(98)75-35-55(91)72-24-14-8-11-17-27-102-69-58(78-41(3)84)64(97)61(94)52(38-81)105-69/h67-70,72-74,79-87,90-91,101-103,112-117H,6-63H2,1-5H3,(H,92,108)(H,93,109)(H,94,110)(H,95,119)(H,96,104)(H,97,105)(H,98,106)(H,99,111)(H,100,118);19-22,43-44,48,50-52,56-64,67-70,79-81,85,92-97H,5-18,23-38H2,1-4H3,(H,71,90)(H,72,91)(H,73,89)(H,74,99)(H,75,98)(H,76,82)(H,77,83)(H,78,84)/t67?,68-,69?,70?,72-,73-,74-,79+,80-,81-,82+,83+,84+,85-,86-,87-,90-,91-;43?,44?,48?,50-,51-,52-,56?,57-,58-,59+,60+,61+,62-,63-,64-,67-,68-,69-/m11/s1.
What are the key properties of N-[5-[[9-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]-6-(heptylamino)-6-oxohexyl]hexadecanamide;1-N,6-N-bis[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]-2-N-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxononyl]-10-(4-hydroxyphenyl)-9-(methylamino)-4,8-dioxodecane-1,2,6-tricarboxamide?
N-[5-[[9-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]-6-(heptylamino)-6-oxohexyl]hexadecanamide;1-N,6-N-bis[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]-2-N-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxononyl]-10-(4-hydroxyphenyl)-9-(methylamino)-4,8-dioxodecane-1,2,6-tricarboxamide has a molecular weight of 3416.07 g/mol, XLogP of -5.40, 135 rotatable bonds, 37 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[9-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]-6-(heptylamino)-6-oxohexyl]hexadecanamide;1-N,6-N-bis[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]-2-N-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxononyl]-10-(4-hydroxyphenyl)-9-(methylamino)-4,8-dioxodecane-1,2,6-tricarboxamide is sourced from PubChem (CID 158109393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).