N-[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecyl]-8-oxo-9-[4-[3-[8-oxo-8-(6-oxodecylamino)octanoyl]phenyl]phenoxy]nonanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-[[8-oxo-13-(pentanoylamino)tridecanoyl]amino]heptyl]decanamide

C155H255N17O40 — CID 159083397

IUPACN-[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecyl]-8-oxo-9-[4-[3-[8-oxo-8-(6-oxodecylamino)octanoyl]phenyl]phenoxy]nonanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-[[8-oxo-13-(pentanoylamino)tridecanoyl]amino]heptyl]decanamide
SMILESCCCCC(=O)CCCCCNC(=O)CCCCCCC(=O)c1cccc(-c2ccc(OCC(=O)CCCCCCC(=O)NCCCCCC(=O)CCCCO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)[C@H](O)C3NC(C)=O)cc2)c1.CCCCCCCC[C@H](CC(=O)CCCCCNC(=O)CCCCCCC(=O)CCCCCNC(=O)CCCC)C(=O)N[C@@H](CCN)C(=O)CC(C(=O)N[C@@H](CCN)C(=O)C[C@H]1CCNC(=O)[C@H]([C@@H](C)O)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
InChIInChI=1S/C86H148N14O17.C69H107N3O23/c1-7-9-11-12-13-21-30-61(52-65(104)33-24-18-27-48-93-79(110)35-25-15-14-22-31-64(103)32-23-17-26-47-92-78(109)34-10-8-2)80(111)96-70(38-44-89)77(108)56-67(59(6)102)84(115)97-69(37-43-88)74(105)53-62-41-49-94-83(114)66(58(5)101)55-76(107)71(39-45-90)98-85(116)72(40-46-91)99-86(117)73(50-57(3)4)100-82(113)63(51-60-28-19-16-20-29-60)54-75(106)68(36-42-87)95-81(62)112;1-3-4-24-48(77)25-12-9-18-36-71-57(82)31-16-8-6-14-29-52(80)47-23-21-22-46(39-47)45-32-34-51(35-33-45)90-43-50(79)28-11-5-7-15-30-56(81)70-37-19-10-13-26-49(78)27-17-20-38-89-67-58(72-44(2)76)61(85)65(55(42-75)93-67)94-69-64(88)66(60(84)54(41-74)92-69)95-68-63(87)62(86)59(83)53(40-73)91-68/h16,19-20,28-29,57-59,61-63,66-73,101-102H,7-15,17-18,21-27,30-56,87-91H2,1-6H3,(H,92,109)(H,93,110)(H,94,114)(H,95,112)(H,96,111)(H,97,115)(H,98,116)(H,99,117)(H,100,113);21-23,32-35,39,53-55,58-69,73-75,83-88H,3-20,24-31,36-38,40-43H2,1-2H3,(H,70,81)(H,71,82)(H,72,76)/t58-,59-,61-,62-,63+,66+,67?,68+,69+,70+,71+,72+,73+;53?,54?,55?,58?,59-,60-,61+,62-,63?,64?,65+,66-,67+,68+,69-/m10/s1
InChIKeyKBDICNYPXLIEEE-IMQHRTBNSA-N
MW2996.82 g/mol
LogP7.92
Rot. Bonds105

About N-[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecyl]-8-oxo-9-[4-[3-[8-oxo-8-(6-oxodecylamino)octanoyl]phenyl]phenoxy]nonanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-[[8-oxo-13-(pentanoylamino)tridecanoyl]amino]heptyl]decanamide

N-[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecyl]-8-oxo-9-[4-[3-[8-oxo-8-(6-oxodecylamino)octanoyl]phenyl]phenoxy]nonanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-[[8-oxo-13-(pentanoylamino)tridecanoyl]amino]heptyl]decanamide (PubChem CID 159083397) has the molecular formula C155H255N17O40 and a molecular weight of 2996.82 g/mol. Its IUPAC name is N-[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecyl]-8-oxo-9-[4-[3-[8-oxo-8-(6-oxodecylamino)octanoyl]phenyl]phenoxy]nonanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-[[8-oxo-13-(pentanoylamino)tridecanoyl]amino]heptyl]decanamide.

Molecular Properties

Compound NameN-[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecyl]-8-oxo-9-[4-[3-[8-oxo-8-(6-oxodecylamino)octanoyl]phenyl]phenoxy]nonanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-[[8-oxo-13-(pentanoylamino)tridecanoyl]amino]heptyl]decanamide
PubChem CID159083397
Molecular FormulaC155H255N17O40
Molecular Weight2996.82 g/mol
Exact Mass2994.84
IUPAC NameN-[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecyl]-8-oxo-9-[4-[3-[8-oxo-8-(6-oxodecylamino)octanoyl]phenyl]phenoxy]nonanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-[[8-oxo-13-(pentanoylamino)tridecanoyl]amino]heptyl]decanamide
SMILESCCCCC(=O)CCCCCNC(=O)CCCCCCC(=O)c1cccc(-c2ccc(OCC(=O)CCCCCCC(=O)NCCCCCC(=O)CCCCO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)[C@H](O)C3NC(C)=O)cc2)c1.CCCCCCCC[C@H](CC(=O)CCCCCNC(=O)CCCCCCC(=O)CCCCCNC(=O)CCCC)C(=O)N[C@@H](CCN)C(=O)CC(C(=O)N[C@@H](CCN)C(=O)C[C@H]1CCNC(=O)[C@H]([C@@H](C)O)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
InChIInChI=1S/C86H148N14O17.C69H107N3O23/c1-7-9-11-12-13-21-30-61(52-65(104)33-24-18-27-48-93-79(110)35-25-15-14-22-31-64(103)32-23-17-26-47-92-78(109)34-10-8-2)80(111)96-70(38-44-89)77(108)56-67(59(6)102)84(115)97-69(37-43-88)74(105)53-62-41-49-94-83(114)66(58(5)101)55-76(107)71(39-45-90)98-85(116)72(40-46-91)99-86(117)73(50-57(3)4)100-82(113)63(51-60-28-19-16-20-29-60)54-75(106)68(36-42-87)95-81(62)112;1-3-4-24-48(77)25-12-9-18-36-71-57(82)31-16-8-6-14-29-52(80)47-23-21-22-46(39-47)45-32-34-51(35-33-45)90-43-50(79)28-11-5-7-15-30-56(81)70-37-19-10-13-26-49(78)27-17-20-38-89-67-58(72-44(2)76)61(85)65(55(42-75)93-67)94-69-64(88)66(60(84)54(41-74)92-69)95-68-63(87)62(86)59(83)53(40-73)91-68/h16,19-20,28-29,57-59,61-63,66-73,101-102H,7-15,17-18,21-27,30-56,87-91H2,1-6H3,(H,92,109)(H,93,110)(H,94,114)(H,95,112)(H,96,111)(H,97,115)(H,98,116)(H,99,117)(H,100,113);21-23,32-35,39,53-55,58-69,73-75,83-88H,3-20,24-31,36-38,40-43H2,1-2H3,(H,70,81)(H,71,82)(H,72,76)/t58-,59-,61-,62-,63+,66+,67?,68+,69+,70+,71+,72+,73+;53?,54?,55?,58?,59-,60-,61+,62-,63?,64?,65+,66-,67+,68+,69-/m10/s1
InChIKeyKBDICNYPXLIEEE-IMQHRTBNSA-N
XLogP7.92
TPSA937.14 Ų
H-Bond Donors28
H-Bond Acceptors45
Rotatable Bonds105
Heavy Atoms212
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002996.82
LogP ≤ 57.92
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze N-[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecyl]-8-oxo-9-[4-[3-[8-oxo-8-(6-oxodecylamino)octanoyl]phenyl]phenoxy]nonanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-[[8-oxo-13-(pentanoylamino)tridecanoyl]amino]heptyl]decanamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecyl]-8-oxo-9-[4-[3-[8-oxo-8-(6-oxodecylamino)octanoyl]phenyl]phenoxy]nonanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-[[8-oxo-13-(pentanoylamino)tridecanoyl]amino]heptyl]decanamide?
The IUPAC name of N-[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecyl]-8-oxo-9-[4-[3-[8-oxo-8-(6-oxodecylamino)octanoyl]phenyl]phenoxy]nonanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-[[8-oxo-13-(pentanoylamino)tridecanoyl]amino]heptyl]decanamide (CID 159083397) is N-[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecyl]-8-oxo-9-[4-[3-[8-oxo-8-(6-oxodecylamino)octanoyl]phenyl]phenoxy]nonanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-[[8-oxo-13-(pentanoylamino)tridecanoyl]amino]heptyl]decanamide.
What is the SMILES notation for N-[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecyl]-8-oxo-9-[4-[3-[8-oxo-8-(6-oxodecylamino)octanoyl]phenyl]phenoxy]nonanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-[[8-oxo-13-(pentanoylamino)tridecanoyl]amino]heptyl]decanamide?
The canonical SMILES for N-[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecyl]-8-oxo-9-[4-[3-[8-oxo-8-(6-oxodecylamino)octanoyl]phenyl]phenoxy]nonanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-[[8-oxo-13-(pentanoylamino)tridecanoyl]amino]heptyl]decanamide is CCCCC(=O)CCCCCNC(=O)CCCCCCC(=O)c1cccc(-c2ccc(OCC(=O)CCCCCCC(=O)NCCCCCC(=O)CCCCO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)[C@H](O)C3NC(C)=O)cc2)c1.CCCCCCCC[C@H](CC(=O)CCCCCNC(=O)CCCCCCC(=O)CCCCCNC(=O)CCCC)C(=O)N[C@@H](CCN)C(=O)CC(C(=O)N[C@@H](CCN)C(=O)C[C@H]1CCNC(=O)[C@H]([C@@H](C)O)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.
What is the InChIKey of N-[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecyl]-8-oxo-9-[4-[3-[8-oxo-8-(6-oxodecylamino)octanoyl]phenyl]phenoxy]nonanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-[[8-oxo-13-(pentanoylamino)tridecanoyl]amino]heptyl]decanamide?
The InChIKey is KBDICNYPXLIEEE-IMQHRTBNSA-N. The full InChI is InChI=1S/C86H148N14O17.C69H107N3O23/c1-7-9-11-12-13-21-30-61(52-65(104)33-24-18-27-48-93-79(110)35-25-15-14-22-31-64(103)32-23-17-26-47-92-78(109)34-10-8-2)80(111)96-70(38-44-89)77(108)56-67(59(6)102)84(115)97-69(37-43-88)74(105)53-62-41-49-94-83(114)66(58(5)101)55-76(107)71(39-45-90)98-85(116)72(40-46-91)99-86(117)73(50-57(3)4)100-82(113)63(51-60-28-19-16-20-29-60)54-75(106)68(36-42-87)95-81(62)112;1-3-4-24-48(77)25-12-9-18-36-71-57(82)31-16-8-6-14-29-52(80)47-23-21-22-46(39-47)45-32-34-51(35-33-45)90-43-50(79)28-11-5-7-15-30-56(81)70-37-19-10-13-26-49(78)27-17-20-38-89-67-58(72-44(2)76)61(85)65(55(42-75)93-67)94-69-64(88)66(60(84)54(41-74)92-69)95-68-63(87)62(86)59(83)53(40-73)91-68/h16,19-20,28-29,57-59,61-63,66-73,101-102H,7-15,17-18,21-27,30-56,87-91H2,1-6H3,(H,92,109)(H,93,110)(H,94,114)(H,95,112)(H,96,111)(H,97,115)(H,98,116)(H,99,117)(H,100,113);21-23,32-35,39,53-55,58-69,73-75,83-88H,3-20,24-31,36-38,40-43H2,1-2H3,(H,70,81)(H,71,82)(H,72,76)/t58-,59-,61-,62-,63+,66+,67?,68+,69+,70+,71+,72+,73+;53?,54?,55?,58?,59-,60-,61+,62-,63?,64?,65+,66-,67+,68+,69-/m10/s1.
What are the key properties of N-[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecyl]-8-oxo-9-[4-[3-[8-oxo-8-(6-oxodecylamino)octanoyl]phenyl]phenoxy]nonanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-[[8-oxo-13-(pentanoylamino)tridecanoyl]amino]heptyl]decanamide?
N-[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecyl]-8-oxo-9-[4-[3-[8-oxo-8-(6-oxodecylamino)octanoyl]phenyl]phenoxy]nonanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-[[8-oxo-13-(pentanoylamino)tridecanoyl]amino]heptyl]decanamide has a molecular weight of 2996.82 g/mol, XLogP of 7.92, 105 rotatable bonds, 28 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for N-[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecyl]-8-oxo-9-[4-[3-[8-oxo-8-(6-oxodecylamino)octanoyl]phenyl]phenoxy]nonanamide;(2R)-N-[(3S,6S,7R)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]-2-[2-oxo-7-[[8-oxo-13-(pentanoylamino)tridecanoyl]amino]heptyl]decanamide is sourced from PubChem (CID 159083397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).