octasodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-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-3-[(2R,3R,4S,5R,6R)-5-[2-[2-[2-[2-[[3-[[(1R)-1-carboxy-2-[4-(4-piperidin-4-ylbutoxy)phenyl]ethyl]sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid

C71H111N3Na8O55S7+8 — CID 11469038

IUPACoctasodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-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-3-[(2R,3R,4S,5R,6R)-5-[2-[2-[2-[2-[[3-[[(1R)-1-carboxy-2-[4-(4-piperidin-4-ylbutoxy)phenyl]ethyl]sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid
SMILESCO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[C@H]5O[C@H](COS(=O)(=O)O)[C@@H](OCCOCCOCCOCCNC(=O)c6cccc(S(=O)(=O)N[C@H](Cc7ccc(OCCCCC8CCNCC8)cc7)C(=O)O)c6)[C@H](OC)[C@H]5OC)[C@H](OC)[C@H]4OC)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]1OS(=O)(=O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C71H111N3O55S7.8Na/c1-102-49-46(114-31-30-112-29-28-111-27-26-110-25-23-73-63(75)39-13-11-14-41(33-39)130(82,83)74-42(64(76)77)32-38-15-17-40(18-16-38)113-24-10-9-12-37-19-21-72-22-20-37)43(34-115-131(84,85)86)119-68(58(49)106-5)123-53-51(104-3)60(108-7)70(126-56(53)65(78)79)122-48-45(36-117-133(90,91)92)120-71(62(129-136(99,100)101)55(48)127-134(93,94)95)124-54-52(105-4)59(107-6)69(125-57(54)66(80)81)121-47-44(35-116-132(87,88)89)118-67(109-8)61(50(47)103-2)128-135(96,97)98;;;;;;;;/h11,13-18,33,37,42-62,67-72,74H,9-10,12,19-32,34-36H2,1-8H3,(H,73,75)(H,76,77)(H,78,79)(H,80,81)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101);;;;;;;;/q;8*+1/t42-,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-,67+,68-,69-,70-,71-;;;;;;;;/m1......../s1
InChIKeyTVRWRHVKCXNMLF-NSQLSQCXSA-N
MW2295.02 g/mol
LogP-28.49
Rot. Bonds59

About octasodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-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-3-[(2R,3R,4S,5R,6R)-5-[2-[2-[2-[2-[[3-[[(1R)-1-carboxy-2-[4-(4-piperidin-4-ylbutoxy)phenyl]ethyl]sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid

octasodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-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-3-[(2R,3R,4S,5R,6R)-5-[2-[2-[2-[2-[[3-[[(1R)-1-carboxy-2-[4-(4-piperidin-4-ylbutoxy)phenyl]ethyl]sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid (PubChem CID 11469038) has the molecular formula C71H111N3Na8O55S7+8 and a molecular weight of 2295.02 g/mol. Its IUPAC name is octasodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-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-3-[(2R,3R,4S,5R,6R)-5-[2-[2-[2-[2-[[3-[[(1R)-1-carboxy-2-[4-(4-piperidin-4-ylbutoxy)phenyl]ethyl]sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Nameoctasodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-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-3-[(2R,3R,4S,5R,6R)-5-[2-[2-[2-[2-[[3-[[(1R)-1-carboxy-2-[4-(4-piperidin-4-ylbutoxy)phenyl]ethyl]sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid
PubChem CID11469038
Molecular FormulaC71H111N3Na8O55S7+8
Molecular Weight2295.02 g/mol
Exact Mass2293.32
IUPAC Nameoctasodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-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-3-[(2R,3R,4S,5R,6R)-5-[2-[2-[2-[2-[[3-[[(1R)-1-carboxy-2-[4-(4-piperidin-4-ylbutoxy)phenyl]ethyl]sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid
SMILESCO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[C@H]5O[C@H](COS(=O)(=O)O)[C@@H](OCCOCCOCCOCCNC(=O)c6cccc(S(=O)(=O)N[C@H](Cc7ccc(OCCCCC8CCNCC8)cc7)C(=O)O)c6)[C@H](OC)[C@H]5OC)[C@H](OC)[C@H]4OC)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]1OS(=O)(=O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C71H111N3O55S7.8Na/c1-102-49-46(114-31-30-112-29-28-111-27-26-110-25-23-73-63(75)39-13-11-14-41(33-39)130(82,83)74-42(64(76)77)32-38-15-17-40(18-16-38)113-24-10-9-12-37-19-21-72-22-20-37)43(34-115-131(84,85)86)119-68(58(49)106-5)123-53-51(104-3)60(108-7)70(126-56(53)65(78)79)122-48-45(36-117-133(90,91)92)120-71(62(129-136(99,100)101)55(48)127-134(93,94)95)124-54-52(105-4)59(107-6)69(125-57(54)66(80)81)121-47-44(35-116-132(87,88)89)118-67(109-8)61(50(47)103-2)128-135(96,97)98;;;;;;;;/h11,13-18,33,37,42-62,67-72,74H,9-10,12,19-32,34-36H2,1-8H3,(H,73,75)(H,76,77)(H,78,79)(H,80,81)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101);;;;;;;;/q;8*+1/t42-,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-,67+,68-,69-,70-,71-;;;;;;;;/m1......../s1
InChIKeyTVRWRHVKCXNMLF-NSQLSQCXSA-N
XLogP-28.49
TPSA783.86 Ų
H-Bond Donors12
H-Bond Acceptors47
Rotatable Bonds59
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002295.02
LogP ≤ 5-28.49
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

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

Analyze octasodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-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-3-[(2R,3R,4S,5R,6R)-5-[2-[2-[2-[2-[[3-[[(1R)-1-carboxy-2-[4-(4-piperidin-4-ylbutoxy)phenyl]ethyl]sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of octasodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-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-3-[(2R,3R,4S,5R,6R)-5-[2-[2-[2-[2-[[3-[[(1R)-1-carboxy-2-[4-(4-piperidin-4-ylbutoxy)phenyl]ethyl]sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid?
The IUPAC name of octasodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-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-3-[(2R,3R,4S,5R,6R)-5-[2-[2-[2-[2-[[3-[[(1R)-1-carboxy-2-[4-(4-piperidin-4-ylbutoxy)phenyl]ethyl]sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid (CID 11469038) is octasodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-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-3-[(2R,3R,4S,5R,6R)-5-[2-[2-[2-[2-[[3-[[(1R)-1-carboxy-2-[4-(4-piperidin-4-ylbutoxy)phenyl]ethyl]sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid.
What is the SMILES notation for octasodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-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-3-[(2R,3R,4S,5R,6R)-5-[2-[2-[2-[2-[[3-[[(1R)-1-carboxy-2-[4-(4-piperidin-4-ylbutoxy)phenyl]ethyl]sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid?
The canonical SMILES for octasodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-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-3-[(2R,3R,4S,5R,6R)-5-[2-[2-[2-[2-[[3-[[(1R)-1-carboxy-2-[4-(4-piperidin-4-ylbutoxy)phenyl]ethyl]sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid is CO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[C@H]5O[C@H](COS(=O)(=O)O)[C@@H](OCCOCCOCCOCCNC(=O)c6cccc(S(=O)(=O)N[C@H](Cc7ccc(OCCCCC8CCNCC8)cc7)C(=O)O)c6)[C@H](OC)[C@H]5OC)[C@H](OC)[C@H]4OC)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]1OS(=O)(=O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of octasodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-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-3-[(2R,3R,4S,5R,6R)-5-[2-[2-[2-[2-[[3-[[(1R)-1-carboxy-2-[4-(4-piperidin-4-ylbutoxy)phenyl]ethyl]sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid?
The InChIKey is TVRWRHVKCXNMLF-NSQLSQCXSA-N. The full InChI is InChI=1S/C71H111N3O55S7.8Na/c1-102-49-46(114-31-30-112-29-28-111-27-26-110-25-23-73-63(75)39-13-11-14-41(33-39)130(82,83)74-42(64(76)77)32-38-15-17-40(18-16-38)113-24-10-9-12-37-19-21-72-22-20-37)43(34-115-131(84,85)86)119-68(58(49)106-5)123-53-51(104-3)60(108-7)70(126-56(53)65(78)79)122-48-45(36-117-133(90,91)92)120-71(62(129-136(99,100)101)55(48)127-134(93,94)95)124-54-52(105-4)59(107-6)69(125-57(54)66(80)81)121-47-44(35-116-132(87,88)89)118-67(109-8)61(50(47)103-2)128-135(96,97)98;;;;;;;;/h11,13-18,33,37,42-62,67-72,74H,9-10,12,19-32,34-36H2,1-8H3,(H,73,75)(H,76,77)(H,78,79)(H,80,81)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101);;;;;;;;/q;8*+1/t42-,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-,67+,68-,69-,70-,71-;;;;;;;;/m1......../s1.
What are the key properties of octasodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-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-3-[(2R,3R,4S,5R,6R)-5-[2-[2-[2-[2-[[3-[[(1R)-1-carboxy-2-[4-(4-piperidin-4-ylbutoxy)phenyl]ethyl]sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid?
octasodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-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-3-[(2R,3R,4S,5R,6R)-5-[2-[2-[2-[2-[[3-[[(1R)-1-carboxy-2-[4-(4-piperidin-4-ylbutoxy)phenyl]ethyl]sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid has a molecular weight of 2295.02 g/mol, XLogP of -28.49, 59 rotatable bonds, 12 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for octasodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-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-3-[(2R,3R,4S,5R,6R)-5-[2-[2-[2-[2-[[3-[[(1R)-1-carboxy-2-[4-(4-piperidin-4-ylbutoxy)phenyl]ethyl]sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid is sourced from PubChem (CID 11469038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).