(1S,4R,7S,8S)-7-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dipentoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-6-ethyl-3,4-dimethoxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid

C48H83NO45S6 — CID 71477277

IUPAC(1S,4R,7S,8S)-7-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dipentoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-6-ethyl-3,4-dimethoxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid
SMILESCCCCCO[C@@H]1[C@@H](N)[C@H](O[C@H]2[C@H](OC)[C@@H](OC)[C@H](O[C@H]3[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H](O[C@H]4[C@H](OC)[C@H]5OC[C@]4(C(=O)O)OC5O[C@H]4[C@H](OC)[C@@H](OS(=O)(=O)O)[C@@H](OC)O[C@@H]4COS(=O)(=O)O)O[C@@H]3COS(=O)(=O)O)O[C@]2(CC)C(=O)O)O[C@H](COS(=O)(=O)O)[C@H]1OCCCCC
InChIInChI=1S/C48H83NO45S6/c1-9-12-14-16-77-26-22(18-80-95(54,55)56)83-40(25(49)29(26)78-17-15-13-10-2)88-38-32(73-5)34(75-7)43(90-47(38,11-3)45(50)51)87-28-24(20-82-97(60,61)62)85-42(37(94-100(69,70)71)31(28)92-98(63,64)65)89-39-33(74-6)35-44(91-48(39,21-79-35)46(52)53)86-27-23(19-81-96(57,58)59)84-41(76-8)36(30(27)72-4)93-99(66,67)68/h22-44H,9-21,49H2,1-8H3,(H,50,51)(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)/t22-,23-,24-,25-,26-,27-,28-,29-,30+,31+,32-,33-,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44?,47+,48+/m1/s1
InChIKeyLEWYCBVFWUTWOE-RZPMCZRISA-N
MW1586.56 g/mol
LogP-3.92
Rot. Bonds41

About (1S,4R,7S,8S)-7-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dipentoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-6-ethyl-3,4-dimethoxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid

(1S,4R,7S,8S)-7-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dipentoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-6-ethyl-3,4-dimethoxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 71477277) has the molecular formula C48H83NO45S6 and a molecular weight of 1586.56 g/mol. Its IUPAC name is (1S,4R,7S,8S)-7-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dipentoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-6-ethyl-3,4-dimethoxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,7S,8S)-7-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dipentoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-6-ethyl-3,4-dimethoxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID71477277
Molecular FormulaC48H83NO45S6
Molecular Weight1586.56 g/mol
Exact Mass1585.26
IUPAC Name(1S,4R,7S,8S)-7-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dipentoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-6-ethyl-3,4-dimethoxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid
SMILESCCCCCO[C@@H]1[C@@H](N)[C@H](O[C@H]2[C@H](OC)[C@@H](OC)[C@H](O[C@H]3[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H](O[C@H]4[C@H](OC)[C@H]5OC[C@]4(C(=O)O)OC5O[C@H]4[C@H](OC)[C@@H](OS(=O)(=O)O)[C@@H](OC)O[C@@H]4COS(=O)(=O)O)O[C@@H]3COS(=O)(=O)O)O[C@]2(CC)C(=O)O)O[C@H](COS(=O)(=O)O)[C@H]1OCCCCC
InChIInChI=1S/C48H83NO45S6/c1-9-12-14-16-77-26-22(18-80-95(54,55)56)83-40(25(49)29(26)78-17-15-13-10-2)88-38-32(73-5)34(75-7)43(90-47(38,11-3)45(50)51)87-28-24(20-82-97(60,61)62)85-42(37(94-100(69,70)71)31(28)92-98(63,64)65)89-39-33(74-6)35-44(91-48(39,21-79-35)46(52)53)86-27-23(19-81-96(57,58)59)84-41(76-8)36(30(27)72-4)93-99(66,67)68/h22-44H,9-21,49H2,1-8H3,(H,50,51)(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)/t22-,23-,24-,25-,26-,27-,28-,29-,30+,31+,32-,33-,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44?,47+,48+/m1/s1
InChIKeyLEWYCBVFWUTWOE-RZPMCZRISA-N
XLogP-3.92
TPSA639.13 Ų
H-Bond Donors9
H-Bond Acceptors38
Rotatable Bonds41
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001586.56
LogP ≤ 5-3.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (1S,4R,7S,8S)-7-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dipentoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-6-ethyl-3,4-dimethoxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid 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

(1R,3R,4S,7R,8R)-7-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R,6R)-6-carboxy-3,4-dimethoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-8-methoxy-3-[(2R,3R,4R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid
CID 102377900
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-4-butoxy-2-carboxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid
CID 70696219
(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-5-ethoxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6S)-2-carboxy-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid
CID 71476522
octasodium;3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[6-[(5R)-5-(carboxylatomethoxy)-6-[4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylate
CID 140602530
methyl (3R,4R,7S)-3-[(3R,4S,6S)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6-dimethoxyoxan-3-yl]oxy-7-[(2S,4S,5R)-3,4-diacetyloxy-5-[(2R,4S,5S)-5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethoxycyclohexyl]oxy-6-ethyl-3,4-dimethoxy-6-methoxycarbonyloxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylate
CID 89076426
octasodium;(1S,4R,7S,8S)-7-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxylato-5-[(2S,3R,4R,5S,6R)-5-ethoxy-4-hydroxy-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethoxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylate
CID 71478159
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-methoxy-5-sulfooxyoxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-methoxy-5-sulfooxyoxane-2-carboxylic acid
CID 91846614
(2R,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[3-(octadecanoylamino)propoxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxane-3-sulfonic acid
CID 177380385
(3R,4S,6R)-3-[(2S,4R,5R)-3-amino-5-[(2R,5R,6R)-5-[(2R,5R,6R)-5-[(2S,4S,5S)-5-[(2S,4S,5S)-3,4-dimethoxy-6-(sulfooxymethyl)-5-[(2R,5R,6R)-3-sulfooxy-6-(sulfooxymethyl)-5-[(2R,5R,6R)-6-(sulfooxymethyl)-3,4,5-tris(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,6R)-6-[(2R,3S,6S)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6R)-6-methoxy-4-methyl-2-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid
CID 59010944
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate
CID 10843659
(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-[(2R,3S,4S,5R,6S)-6-methoxy-4-(sulfomethyl)-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid
CID 101483506
[(2S,3R,4R,5R,6R)-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)-3-tetradecanoyloxyoxan-4-yl] tetradecanoate
CID 139889189

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S,8S)-7-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dipentoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-6-ethyl-3,4-dimethoxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of (1S,4R,7S,8S)-7-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dipentoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-6-ethyl-3,4-dimethoxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid (CID 71477277) is (1S,4R,7S,8S)-7-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dipentoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-6-ethyl-3,4-dimethoxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for (1S,4R,7S,8S)-7-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dipentoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-6-ethyl-3,4-dimethoxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for (1S,4R,7S,8S)-7-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dipentoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-6-ethyl-3,4-dimethoxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid is CCCCCO[C@@H]1[C@@H](N)[C@H](O[C@H]2[C@H](OC)[C@@H](OC)[C@H](O[C@H]3[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H](O[C@H]4[C@H](OC)[C@H]5OC[C@]4(C(=O)O)OC5O[C@H]4[C@H](OC)[C@@H](OS(=O)(=O)O)[C@@H](OC)O[C@@H]4COS(=O)(=O)O)O[C@@H]3COS(=O)(=O)O)O[C@]2(CC)C(=O)O)O[C@H](COS(=O)(=O)O)[C@H]1OCCCCC.
What is the InChIKey of (1S,4R,7S,8S)-7-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dipentoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-6-ethyl-3,4-dimethoxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is LEWYCBVFWUTWOE-RZPMCZRISA-N. The full InChI is InChI=1S/C48H83NO45S6/c1-9-12-14-16-77-26-22(18-80-95(54,55)56)83-40(25(49)29(26)78-17-15-13-10-2)88-38-32(73-5)34(75-7)43(90-47(38,11-3)45(50)51)87-28-24(20-82-97(60,61)62)85-42(37(94-100(69,70)71)31(28)92-98(63,64)65)89-39-33(74-6)35-44(91-48(39,21-79-35)46(52)53)86-27-23(19-81-96(57,58)59)84-41(76-8)36(30(27)72-4)93-99(66,67)68/h22-44H,9-21,49H2,1-8H3,(H,50,51)(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)/t22-,23-,24-,25-,26-,27-,28-,29-,30+,31+,32-,33-,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44?,47+,48+/m1/s1.
What are the key properties of (1S,4R,7S,8S)-7-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dipentoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-6-ethyl-3,4-dimethoxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid?
(1S,4R,7S,8S)-7-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dipentoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-6-ethyl-3,4-dimethoxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 1586.56 g/mol, XLogP of -3.92, 41 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7S,8S)-7-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dipentoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-6-ethyl-3,4-dimethoxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 71477277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).