5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-(4,4-dimethylpentylideneamino)oxyacetyl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide

C123H229N5O51 — CID 164994542

IUPAC5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-(4,4-dimethylpentylideneamino)oxyacetyl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide
SMILESC[C@@H]1C(O)[C@H](O)C(CO)O[C@@H]1OCCCCC(=O)CCCCCC(=O)CCOCC(COCCC(=O)CCCCCC(=O)CCCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1C)(COCCC(=O)NCCCNC(=O)CCCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1C)NC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCNC(=O)CON=CCCC(C)(C)C
InChIInChI=1S/C123H229N5O51/c1-99-113(140)116(143)106(91-129)177-119(99)173-39-17-13-27-102(132)23-9-7-11-25-104(134)30-42-170-96-123(97-171-43-31-105(135)26-12-8-10-24-103(133)28-14-18-40-174-120-100(2)114(141)117(144)107(92-130)178-120,98-172-44-32-110(137)125-36-22-35-124-109(136)29-15-19-41-175-121-101(3)115(142)118(145)108(93-131)179-121)128-112(139)94-169-90-89-168-88-87-167-86-85-166-84-83-165-82-81-164-80-79-163-78-77-162-76-75-161-74-73-160-72-71-159-70-69-158-68-67-157-66-65-156-64-63-155-62-61-154-60-59-153-58-57-152-56-55-151-54-53-150-52-51-149-50-49-148-48-47-147-46-45-146-38-20-16-34-126-111(138)95-176-127-37-21-33-122(4,5)6/h37,99-101,106-108,113-121,129-131,140-145H,7-36,38-98H2,1-6H3,(H,124,136)(H,125,137)(H,126,138)(H,128,139)/t99-,100-,101-,106?,107?,108?,113?,114?,115?,116-,117-,118-,119+,120+,121+,123?/m1/s1
InChIKeyXTKJOPUBGXDHOT-ZDGANJCGSA-N
MW2594.17 g/mol
LogP2.77
Rot. Bonds134

About 5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-(4,4-dimethylpentylideneamino)oxyacetyl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide

5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-(4,4-dimethylpentylideneamino)oxyacetyl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide (PubChem CID 164994542) has the molecular formula C123H229N5O51 and a molecular weight of 2594.17 g/mol. Its IUPAC name is 5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-(4,4-dimethylpentylideneamino)oxyacetyl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide.

Molecular Properties

Compound Name5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-(4,4-dimethylpentylideneamino)oxyacetyl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide
PubChem CID164994542
Molecular FormulaC123H229N5O51
Molecular Weight2594.17 g/mol
Exact Mass2592.55
IUPAC Name5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-(4,4-dimethylpentylideneamino)oxyacetyl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide
SMILESC[C@@H]1C(O)[C@H](O)C(CO)O[C@@H]1OCCCCC(=O)CCCCCC(=O)CCOCC(COCCC(=O)CCCCCC(=O)CCCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1C)(COCCC(=O)NCCCNC(=O)CCCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1C)NC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCNC(=O)CON=CCCC(C)(C)C
InChIInChI=1S/C123H229N5O51/c1-99-113(140)116(143)106(91-129)177-119(99)173-39-17-13-27-102(132)23-9-7-11-25-104(134)30-42-170-96-123(97-171-43-31-105(135)26-12-8-10-24-103(133)28-14-18-40-174-120-100(2)114(141)117(144)107(92-130)178-120,98-172-44-32-110(137)125-36-22-35-124-109(136)29-15-19-41-175-121-101(3)115(142)118(145)108(93-131)179-121)128-112(139)94-169-90-89-168-88-87-167-86-85-166-84-83-165-82-81-164-80-79-163-78-77-162-76-75-161-74-73-160-72-71-159-70-69-158-68-67-157-66-65-156-64-63-155-62-61-154-60-59-153-58-57-152-56-55-151-54-53-150-52-51-149-50-49-148-48-47-147-46-45-146-38-20-16-34-126-111(138)95-176-127-37-21-33-122(4,5)6/h37,99-101,106-108,113-121,129-131,140-145H,7-36,38-98H2,1-6H3,(H,124,136)(H,125,137)(H,126,138)(H,128,139)/t99-,100-,101-,106?,107?,108?,113?,114?,115?,116-,117-,118-,119+,120+,121+,123?/m1/s1
InChIKeyXTKJOPUBGXDHOT-ZDGANJCGSA-N
XLogP2.77
TPSA692.93 Ų
H-Bond Donors13
H-Bond Acceptors52
Rotatable Bonds134
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002594.17
LogP ≤ 52.77
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-(4,4-dimethylpentylideneamino)oxyacetyl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide 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

N-[1-[3-[3-[5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]-15-(2,2-dimethylpropylideneamino)oxy-14-oxopentadecanamide
CID 160819994
N'-[1,3-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]propan-2-yl]-N-(3,3-dimethylbutyl)pentanediamide
CID 152822731
5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-methylpropoxy]propanoylamino]propyl]pentanamide;3-[2-methyl-3-[3-oxo-3-[2-[2-[2-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-N-[2-[2-[2-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide
CID 164967148
5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]propanoylamino]propyl]pentanamide;15-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-propoxypentadecane-3,9-dione
CID 167593831
N-[1,3-bis[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-methyl-5-oxoheptanamide
CID 118053742
N'-[1,3-bis[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide;2-methylpropane
CID 160527107
3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]-N-[3-[[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexyl]amino]propyl]propanamide
CID 159077611
N'-[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide
CID 158144225
N'-[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)propanediamide
CID 118055663
5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[(2-aminooxyacetyl)amino]butoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide
CID 174086164
2,3-dioctadecoxypropyl N-[6-[[1,3-bis[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate
CID 91226217
N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12,12-dimethyltridecanamide
CID 138606353

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-(4,4-dimethylpentylideneamino)oxyacetyl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide?
The IUPAC name of 5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-(4,4-dimethylpentylideneamino)oxyacetyl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide (CID 164994542) is 5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-(4,4-dimethylpentylideneamino)oxyacetyl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide.
What is the SMILES notation for 5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-(4,4-dimethylpentylideneamino)oxyacetyl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide?
The canonical SMILES for 5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-(4,4-dimethylpentylideneamino)oxyacetyl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide is C[C@@H]1C(O)[C@H](O)C(CO)O[C@@H]1OCCCCC(=O)CCCCCC(=O)CCOCC(COCCC(=O)CCCCCC(=O)CCCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1C)(COCCC(=O)NCCCNC(=O)CCCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1C)NC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCNC(=O)CON=CCCC(C)(C)C.
What is the InChIKey of 5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-(4,4-dimethylpentylideneamino)oxyacetyl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide?
The InChIKey is XTKJOPUBGXDHOT-ZDGANJCGSA-N. The full InChI is InChI=1S/C123H229N5O51/c1-99-113(140)116(143)106(91-129)177-119(99)173-39-17-13-27-102(132)23-9-7-11-25-104(134)30-42-170-96-123(97-171-43-31-105(135)26-12-8-10-24-103(133)28-14-18-40-174-120-100(2)114(141)117(144)107(92-130)178-120,98-172-44-32-110(137)125-36-22-35-124-109(136)29-15-19-41-175-121-101(3)115(142)118(145)108(93-131)179-121)128-112(139)94-169-90-89-168-88-87-167-86-85-166-84-83-165-82-81-164-80-79-163-78-77-162-76-75-161-74-73-160-72-71-159-70-69-158-68-67-157-66-65-156-64-63-155-62-61-154-60-59-153-58-57-152-56-55-151-54-53-150-52-51-149-50-49-148-48-47-147-46-45-146-38-20-16-34-126-111(138)95-176-127-37-21-33-122(4,5)6/h37,99-101,106-108,113-121,129-131,140-145H,7-36,38-98H2,1-6H3,(H,124,136)(H,125,137)(H,126,138)(H,128,139)/t99-,100-,101-,106?,107?,108?,113?,114?,115?,116-,117-,118-,119+,120+,121+,123?/m1/s1.
What are the key properties of 5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-(4,4-dimethylpentylideneamino)oxyacetyl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide?
5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-(4,4-dimethylpentylideneamino)oxyacetyl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide has a molecular weight of 2594.17 g/mol, XLogP of 2.77, 134 rotatable bonds, 13 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-(4,4-dimethylpentylideneamino)oxyacetyl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoylamino]propyl]pentanamide is sourced from PubChem (CID 164994542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).