N-[3-[(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]oxypropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-[(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-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-5-methylphenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide;methyl(8-oxononoxy)phosphinic acid

C182H321N6O97P — CID 157278722

IUPACN-[3-[(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]oxypropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-[(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-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-5-methylphenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide;methyl(8-oxononoxy)phosphinic acid
SMILESCC(=O)CCCCCCCOP(C)(=O)O.CC(=O)NC1[C@H](OCCCCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COc2cc(OCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=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)cc(-c3cc(C)cc(OCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCO[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5O)[C@H](O)C4NC(C)=O)c3)c2)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@H]3OC(CO)[C@H](O)C(O)C3O)C2O)[C@@H]1O
InChIInChI=1S/C172H300N6O93.C10H21O4P/c1-113-95-117(97-122(96-113)254-110-121(193)13-9-20-215-29-35-221-41-47-227-53-59-233-65-71-239-77-83-245-89-90-248-86-80-242-74-68-236-62-56-230-50-44-224-38-32-218-26-16-134(194)173-17-10-23-253-166-139(178-116(4)190)148(205)160(133(109-187)265-166)268-172-157(214)163(145(202)130(106-184)262-172)271-169-154(211)151(208)142(199)127(103-181)259-169)118-98-123(255-111-135(195)174-18-27-219-33-39-225-45-51-231-57-63-237-69-75-243-81-87-249-93-91-246-84-78-240-72-66-234-60-54-228-48-42-222-36-30-216-24-14-119(191)11-5-7-21-251-164-137(176-114(2)188)146(203)158(131(107-185)263-164)266-170-155(212)161(143(200)128(104-182)260-170)269-167-152(209)149(206)140(197)125(101-179)257-167)100-124(99-118)256-112-136(196)175-19-28-220-34-40-226-46-52-232-58-64-238-70-76-244-82-88-250-94-92-247-85-79-241-73-67-235-61-55-229-49-43-223-37-31-217-25-15-120(192)12-6-8-22-252-165-138(177-115(3)189)147(204)159(132(108-186)264-165)267-171-156(213)162(144(201)129(105-183)261-171)270-168-153(210)150(207)141(198)126(102-180)258-168;1-10(11)8-6-4-3-5-7-9-14-15(2,12)13/h95-100,125-133,137-172,179-187,197-214H,5-94,101-112H2,1-4H3,(H,173,194)(H,174,195)(H,175,196)(H,176,188)(H,177,189)(H,178,190);3-9H2,1-2H3,(H,12,13)/t125?,126?,127?,128?,129?,130?,131?,132?,133?,137?,138?,139?,140-,141-,142-,143-,144-,145-,146+,147+,148+,149-,150?,151-,152?,153?,154?,155?,156?,157?,158+,159+,160+,161-,162?,163-,164+,165+,166+,167+,168+,169+,170-,171-,172-;/m0./s1
InChIKeyAZKHARNDYBHVOE-YRIDFICESA-N
MW4176.49 g/mol
LogP-13.29
Rot. Bonds178

About N-[3-[(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]oxypropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-[(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-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-5-methylphenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide;methyl(8-oxononoxy)phosphinic acid

N-[3-[(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]oxypropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-[(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-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-5-methylphenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide;methyl(8-oxononoxy)phosphinic acid (PubChem CID 157278722) has the molecular formula C182H321N6O97P and a molecular weight of 4176.49 g/mol. Its IUPAC name is N-[3-[(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]oxypropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-[(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-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-5-methylphenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide;methyl(8-oxononoxy)phosphinic acid.

Molecular Properties

Compound NameN-[3-[(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]oxypropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-[(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-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-5-methylphenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide;methyl(8-oxononoxy)phosphinic acid
PubChem CID157278722
Molecular FormulaC182H321N6O97P
Molecular Weight4176.49 g/mol
Exact Mass4174.01
IUPAC NameN-[3-[(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]oxypropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-[(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-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-5-methylphenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide;methyl(8-oxononoxy)phosphinic acid
SMILESCC(=O)CCCCCCCOP(C)(=O)O.CC(=O)NC1[C@H](OCCCCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COc2cc(OCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=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)cc(-c3cc(C)cc(OCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCO[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5O)[C@H](O)C4NC(C)=O)c3)c2)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@H]3OC(CO)[C@H](O)C(O)C3O)C2O)[C@@H]1O
InChIInChI=1S/C172H300N6O93.C10H21O4P/c1-113-95-117(97-122(96-113)254-110-121(193)13-9-20-215-29-35-221-41-47-227-53-59-233-65-71-239-77-83-245-89-90-248-86-80-242-74-68-236-62-56-230-50-44-224-38-32-218-26-16-134(194)173-17-10-23-253-166-139(178-116(4)190)148(205)160(133(109-187)265-166)268-172-157(214)163(145(202)130(106-184)262-172)271-169-154(211)151(208)142(199)127(103-181)259-169)118-98-123(255-111-135(195)174-18-27-219-33-39-225-45-51-231-57-63-237-69-75-243-81-87-249-93-91-246-84-78-240-72-66-234-60-54-228-48-42-222-36-30-216-24-14-119(191)11-5-7-21-251-164-137(176-114(2)188)146(203)158(131(107-185)263-164)266-170-155(212)161(143(200)128(104-182)260-170)269-167-152(209)149(206)140(197)125(101-179)257-167)100-124(99-118)256-112-136(196)175-19-28-220-34-40-226-46-52-232-58-64-238-70-76-244-82-88-250-94-92-247-85-79-241-73-67-235-61-55-229-49-43-223-37-31-217-25-15-120(192)12-6-8-22-252-165-138(177-115(3)189)147(204)159(132(108-186)264-165)267-171-156(213)162(144(201)129(105-183)261-171)270-168-153(210)150(207)141(198)126(102-180)258-168;1-10(11)8-6-4-3-5-7-9-14-15(2,12)13/h95-100,125-133,137-172,179-187,197-214H,5-94,101-112H2,1-4H3,(H,173,194)(H,174,195)(H,175,196)(H,176,188)(H,177,189)(H,178,190);3-9H2,1-2H3,(H,12,13)/t125?,126?,127?,128?,129?,130?,131?,132?,133?,137?,138?,139?,140-,141-,142-,143-,144-,145-,146+,147+,148+,149-,150?,151-,152?,153?,154?,155?,156?,157?,158+,159+,160+,161-,162?,163-,164+,165+,166+,167+,168+,169+,170-,171-,172-;/m0./s1
InChIKeyAZKHARNDYBHVOE-YRIDFICESA-N
XLogP-13.29
TPSA1361.73 Ų
H-Bond Donors34
H-Bond Acceptors96
Rotatable Bonds178
Heavy Atoms286
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004176.49
LogP ≤ 5-13.29
H-Bond Donors ≤ 534
H-Bond Acceptors ≤ 1096

Analyze N-[3-[(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]oxypropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-[(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-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-5-methylphenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide;methyl(8-oxononoxy)phosphinic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[5-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-oxopentoxy]-5-[3,5-bis[2-[2-[7-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxoheptoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid
CID 163574032
[8-[3-[4-[5-[2-[2-[2-[3-[3-[(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]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]phenyl]phenyl]-8-oxooctoxy]-methylphosphinic acid
CID 161272622
3-[4-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid
CID 135345339
3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[2-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-5-tert-butylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 178098741
2-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-phenylbenzoic acid
CID 139388457
N-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]benzamide
CID 135345567
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[(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]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-5-[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[(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]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]phenyl]phenyl]-4-oxobutyl]propanamide
CID 159703916
benzyl 3-[4-[2-[2-[6-[6-[[3-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoyl]amino]hexanoylamino]hexanoylamino]ethylamino]-2-oxoethoxy]phenyl]-5-[2-(2-aminoethylamino)-2-oxoethoxy]benzoate
CID 154601770
N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-3,5-bis[3,5-bis[2-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzamide
CID 140919002
3-[4-[2-[3-[3-acetamido-5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzoic acid
CID 139401754
N-[3-[(2R,4R,5R)-3-acetamido-5-[(2R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]pentanamide
CID 59921531
N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-3-[2-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]benzamide
CID 135345336

Frequently Asked Questions

What is the IUPAC name of N-[3-[(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]oxypropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-[(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-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-5-methylphenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide;methyl(8-oxononoxy)phosphinic acid?
The IUPAC name of N-[3-[(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]oxypropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-[(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-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-5-methylphenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide;methyl(8-oxononoxy)phosphinic acid (CID 157278722) is N-[3-[(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]oxypropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-[(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-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-5-methylphenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide;methyl(8-oxononoxy)phosphinic acid.
What is the SMILES notation for N-[3-[(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]oxypropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-[(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-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-5-methylphenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide;methyl(8-oxononoxy)phosphinic acid?
The canonical SMILES for N-[3-[(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]oxypropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-[(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-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-5-methylphenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide;methyl(8-oxononoxy)phosphinic acid is CC(=O)CCCCCCCOP(C)(=O)O.CC(=O)NC1[C@H](OCCCCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COc2cc(OCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=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)cc(-c3cc(C)cc(OCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCO[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5O)[C@H](O)C4NC(C)=O)c3)c2)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@H]3OC(CO)[C@H](O)C(O)C3O)C2O)[C@@H]1O.
What is the InChIKey of N-[3-[(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]oxypropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-[(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-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-5-methylphenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide;methyl(8-oxononoxy)phosphinic acid?
The InChIKey is AZKHARNDYBHVOE-YRIDFICESA-N. The full InChI is InChI=1S/C172H300N6O93.C10H21O4P/c1-113-95-117(97-122(96-113)254-110-121(193)13-9-20-215-29-35-221-41-47-227-53-59-233-65-71-239-77-83-245-89-90-248-86-80-242-74-68-236-62-56-230-50-44-224-38-32-218-26-16-134(194)173-17-10-23-253-166-139(178-116(4)190)148(205)160(133(109-187)265-166)268-172-157(214)163(145(202)130(106-184)262-172)271-169-154(211)151(208)142(199)127(103-181)259-169)118-98-123(255-111-135(195)174-18-27-219-33-39-225-45-51-231-57-63-237-69-75-243-81-87-249-93-91-246-84-78-240-72-66-234-60-54-228-48-42-222-36-30-216-24-14-119(191)11-5-7-21-251-164-137(176-114(2)188)146(203)158(131(107-185)263-164)266-170-155(212)161(143(200)128(104-182)260-170)269-167-152(209)149(206)140(197)125(101-179)257-167)100-124(99-118)256-112-136(196)175-19-28-220-34-40-226-46-52-232-58-64-238-70-76-244-82-88-250-94-92-247-85-79-241-73-67-235-61-55-229-49-43-223-37-31-217-25-15-120(192)12-6-8-22-252-165-138(177-115(3)189)147(204)159(132(108-186)264-165)267-171-156(213)162(144(201)129(105-183)261-171)270-168-153(210)150(207)141(198)126(102-180)258-168;1-10(11)8-6-4-3-5-7-9-14-15(2,12)13/h95-100,125-133,137-172,179-187,197-214H,5-94,101-112H2,1-4H3,(H,173,194)(H,174,195)(H,175,196)(H,176,188)(H,177,189)(H,178,190);3-9H2,1-2H3,(H,12,13)/t125?,126?,127?,128?,129?,130?,131?,132?,133?,137?,138?,139?,140-,141-,142-,143-,144-,145-,146+,147+,148+,149-,150?,151-,152?,153?,154?,155?,156?,157?,158+,159+,160+,161-,162?,163-,164+,165+,166+,167+,168+,169+,170-,171-,172-;/m0./s1.
What are the key properties of N-[3-[(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]oxypropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-[(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-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-5-methylphenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide;methyl(8-oxononoxy)phosphinic acid?
N-[3-[(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]oxypropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-[(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-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-5-methylphenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide;methyl(8-oxononoxy)phosphinic acid has a molecular weight of 4176.49 g/mol, XLogP of -13.29, 178 rotatable bonds, 34 hydrogen bond donors, and 96 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(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]oxypropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-[(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-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-5-methylphenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide;methyl(8-oxononoxy)phosphinic acid is sourced from PubChem (CID 157278722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).