(4-nitrophenyl) 6-oxo-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-tris[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]-6-[[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]methyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexanoate

C104H180N2O61S4 — CID 23656194

IUPAC(4-nitrophenyl) 6-oxo-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-tris[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]-6-[[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]methyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexanoate
SMILESO=C(CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1)NCCOCCOCCO[C@@H]1O[C@H](COCC(O)CSCCCCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](OCC(O)CSCCCCCO[C@@H]2O[C@H](CO)[C@@H](O)C(O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](OCC(O)CSCCCCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1OCC(O)CSCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C104H180N2O61S4/c107-35-58-69(121)77(129)85(137)96(155-58)164-90-81(133)73(125)62(39-111)159-100(90)146-22-7-1-11-31-168-48-53(115)43-145-47-66-89(151-44-54(116)49-169-32-12-2-8-23-147-101-91(82(134)74(126)63(40-112)160-101)165-97-86(138)78(130)70(122)59(36-108)156-97)94(152-45-55(117)50-170-33-13-3-9-24-148-102-92(83(135)75(127)64(41-113)161-102)166-98-87(139)79(131)71(123)60(37-109)157-98)95(104(163-66)150-30-29-144-28-27-143-26-21-105-67(119)15-5-6-16-68(120)154-57-19-17-52(18-20-57)106(141)142)153-46-56(118)51-171-34-14-4-10-25-149-103-93(84(136)76(128)65(42-114)162-103)167-99-88(140)80(132)72(124)61(38-110)158-99/h17-20,53-56,58-66,69-104,107-118,121-140H,1-16,21-51H2,(H,105,119)/t53?,54?,55?,56?,58-,59-,60-,61-,62-,63-,64-,65-,66-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81+,82?,83+,84+,85+,86+,87+,88?,89-,90+,91+,92+,93+,94+,95-,96+,97+,98+,99+,100-,101-,102-,103-,104-/m1/s1
InChIKeyDMCPHYQDYQJBSN-UFNQIVDPSA-N
MW2562.81 g/mol
LogP-13.26
Rot. Bonds82

About (4-nitrophenyl) 6-oxo-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-tris[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]-6-[[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]methyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexanoate

(4-nitrophenyl) 6-oxo-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-tris[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]-6-[[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]methyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexanoate (PubChem CID 23656194) has the molecular formula C104H180N2O61S4 and a molecular weight of 2562.81 g/mol. Its IUPAC name is (4-nitrophenyl) 6-oxo-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-tris[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]-6-[[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]methyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 6-oxo-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-tris[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]-6-[[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]methyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexanoate
PubChem CID23656194
Molecular FormulaC104H180N2O61S4
Molecular Weight2562.81 g/mol
Exact Mass2560.99
IUPAC Name(4-nitrophenyl) 6-oxo-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-tris[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]-6-[[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]methyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexanoate
SMILESO=C(CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1)NCCOCCOCCO[C@@H]1O[C@H](COCC(O)CSCCCCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](OCC(O)CSCCCCCO[C@@H]2O[C@H](CO)[C@@H](O)C(O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](OCC(O)CSCCCCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1OCC(O)CSCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C104H180N2O61S4/c107-35-58-69(121)77(129)85(137)96(155-58)164-90-81(133)73(125)62(39-111)159-100(90)146-22-7-1-11-31-168-48-53(115)43-145-47-66-89(151-44-54(116)49-169-32-12-2-8-23-147-101-91(82(134)74(126)63(40-112)160-101)165-97-86(138)78(130)70(122)59(36-108)156-97)94(152-45-55(117)50-170-33-13-3-9-24-148-102-92(83(135)75(127)64(41-113)161-102)166-98-87(139)79(131)71(123)60(37-109)157-98)95(104(163-66)150-30-29-144-28-27-143-26-21-105-67(119)15-5-6-16-68(120)154-57-19-17-52(18-20-57)106(141)142)153-46-56(118)51-171-34-14-4-10-25-149-103-93(84(136)76(128)65(42-114)162-103)167-99-88(140)80(132)72(124)61(38-110)158-99/h17-20,53-56,58-66,69-104,107-118,121-140H,1-16,21-51H2,(H,105,119)/t53?,54?,55?,56?,58-,59-,60-,61-,62-,63-,64-,65-,66-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81+,82?,83+,84+,85+,86+,87+,88?,89-,90+,91+,92+,93+,94+,95-,96+,97+,98+,99+,100-,101-,102-,103-,104-/m1/s1
InChIKeyDMCPHYQDYQJBSN-UFNQIVDPSA-N
XLogP-13.26
TPSA967.42 Ų
H-Bond Donors33
H-Bond Acceptors65
Rotatable Bonds82
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002562.81
LogP ≤ 5-13.26
H-Bond Donors ≤ 533
H-Bond Acceptors ≤ 1065

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-nitrophenyl) 6-oxo-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-tris[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]-6-[[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]methyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexanoate with MolForge

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

Launch Full Analysis

Related Compounds

(4-nitrophenyl) 6-[5-[(2R,4R,5S)-5-[(2S,4R,5R)-5-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-6-oxohexanoate
CID 88908364
(4-nitrophenyl) 6-[5-[(2R,5S)-5-[(2S,5R)-5-[(2R,5S)-4-[(2S,5R)-3-acetamido-4-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-6-oxohexanoate
CID 89109816
(3S,4S,6S)-6-[[(3S,4S,6R)-6-[(2S,4S,5S)-2-[(2R,4S,5S)-2-(5-aminopentoxy)-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;bis(4-nitrophenyl) hexanedioate;(3S,4S,6S)-6-[[(3S,4S,6R)-6-[(2S,4S,5S)-4-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-[(3S,4S,6R)-3,5-dihydroxy-2-methyl-6-[5-(6-oxoheptanoylamino)pentoxy]oxan-4-yl]oxy-5-hydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 159800264
(2R,4R,5R)-5-acetamido-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[10-(4-nitrophenoxy)-5,10-dioxodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 123668739
methyl 9-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate
CID 70132238
(2S,4S,5S)-2-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(2-hydroxypropylsulfanyl)pentoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71067553
(5S)-2-[(2R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134693144
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57496880
6-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanehydrazide
CID 10841724
N-[4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]hexadecanamide
CID 100939598
(2S,3R,4R,5S)-2-[(2S,3R,4S,5S)-4-hydroxy-2-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 46209973
3-[3-[3-oxo-3-[2-[2-[2-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]-N-[2-[2-[2-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide
CID 167319513

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 6-oxo-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-tris[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]-6-[[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]methyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexanoate?
The IUPAC name of (4-nitrophenyl) 6-oxo-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-tris[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]-6-[[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]methyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexanoate (CID 23656194) is (4-nitrophenyl) 6-oxo-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-tris[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]-6-[[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]methyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexanoate.
What is the SMILES notation for (4-nitrophenyl) 6-oxo-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-tris[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]-6-[[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]methyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexanoate?
The canonical SMILES for (4-nitrophenyl) 6-oxo-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-tris[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]-6-[[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]methyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexanoate is O=C(CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1)NCCOCCOCCO[C@@H]1O[C@H](COCC(O)CSCCCCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](OCC(O)CSCCCCCO[C@@H]2O[C@H](CO)[C@@H](O)C(O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](OCC(O)CSCCCCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1OCC(O)CSCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of (4-nitrophenyl) 6-oxo-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-tris[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]-6-[[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]methyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexanoate?
The InChIKey is DMCPHYQDYQJBSN-UFNQIVDPSA-N. The full InChI is InChI=1S/C104H180N2O61S4/c107-35-58-69(121)77(129)85(137)96(155-58)164-90-81(133)73(125)62(39-111)159-100(90)146-22-7-1-11-31-168-48-53(115)43-145-47-66-89(151-44-54(116)49-169-32-12-2-8-23-147-101-91(82(134)74(126)63(40-112)160-101)165-97-86(138)78(130)70(122)59(36-108)156-97)94(152-45-55(117)50-170-33-13-3-9-24-148-102-92(83(135)75(127)64(41-113)161-102)166-98-87(139)79(131)71(123)60(37-109)157-98)95(104(163-66)150-30-29-144-28-27-143-26-21-105-67(119)15-5-6-16-68(120)154-57-19-17-52(18-20-57)106(141)142)153-46-56(118)51-171-34-14-4-10-25-149-103-93(84(136)76(128)65(42-114)162-103)167-99-88(140)80(132)72(124)61(38-110)158-99/h17-20,53-56,58-66,69-104,107-118,121-140H,1-16,21-51H2,(H,105,119)/t53?,54?,55?,56?,58-,59-,60-,61-,62-,63-,64-,65-,66-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81+,82?,83+,84+,85+,86+,87+,88?,89-,90+,91+,92+,93+,94+,95-,96+,97+,98+,99+,100-,101-,102-,103-,104-/m1/s1.
What are the key properties of (4-nitrophenyl) 6-oxo-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-tris[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]-6-[[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]methyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexanoate?
(4-nitrophenyl) 6-oxo-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-tris[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]-6-[[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]methyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexanoate has a molecular weight of 2562.81 g/mol, XLogP of -13.26, 82 rotatable bonds, 33 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 6-oxo-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-tris[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]-6-[[3-[5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]-2-hydroxypropoxy]methyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexanoate is sourced from PubChem (CID 23656194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).