tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[3-(octadecanoylamino)propoxy]-3,4-disulfonatooxyoxan-2-yl]methyl sulfate

C45H70NNa13O61S13 — CID 57412320

About tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[3-(octadecanoylamino)propoxy]-3,4-disulfonatooxyoxan-2-yl]methyl sulfate

tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[3-(octadecanoylamino)propoxy]-3,4-disulfonatooxyoxan-2-yl]methyl sulfate (PubChem CID 57412320) has the molecular formula C45H70NNa13O61S13 and a molecular weight of 2316.74 g/mol. Its IUPAC name is tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[3-(octadecanoylamino)propoxy]-3,4-disulfonatooxyoxan-2-yl]methyl sulfate.

Molecular Properties

• Compound Name: tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[3-(octadecanoylamino)propoxy]-3,4-disulfonatooxyoxan-2-yl]methyl sulfate
• PubChem CID: 57412320
• Molecular Formula: C45H70NNa13O61S13
• Molecular Weight: 2316.74 g/mol
• Exact Mass: 2314.74
• IUPAC Name: tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[3-(octadecanoylamino)propoxy]-3,4-disulfonatooxyoxan-2-yl]methyl sulfate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C45H83NO61S13.13Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-29(47)46-19-17-20-87-42-38(36(103-116(72,73)74)32(101-114(66,67)68)27(92-42)23-90-110(54,55)56)98-44-40(106-119(81,82)83)35(31(100-113(63,64)65)26(94-44)22-89-109(51,52)53)96-43-39(105-118(78,79)80)34(30(99-112(60,61)62)25(93-43)21-88-108(48,49)50)97-45-41(107-120(84,85)86)37(104-117(75,76)77)33(102-115(69,70)71)28(95-45)24-91-111(57,58)59;;;;;;;;;;;;;/h25-28,30-45H,2-24H2,1H3,(H,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86);;;;;;;;;;;;;/q;13*+1/p-13/t25-,26-,27-,28-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-;;;;;;;;;;;;;/m1............./s1
• InChIKey: IQJJQXQZYLOORU-SAMKACTFSA-A
• XLogP: -48.61
• TPSA: 966.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 61
• Rotatable Bonds: 57
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2316.74
LogP ≤ 5	-48.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	61

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[3-(octadecanoylamino)propoxy]-3,4-disulfonatooxyoxan-2-yl]methyl sulfate?

The IUPAC name of tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[3-(octadecanoylamino)propoxy]-3,4-disulfonatooxyoxan-2-yl]methyl sulfate (CID 57412320) is tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[3-(octadecanoylamino)propoxy]-3,4-disulfonatooxyoxan-2-yl]methyl sulfate.

What is the SMILES notation for tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[3-(octadecanoylamino)propoxy]-3,4-disulfonatooxyoxan-2-yl]methyl sulfate?

The canonical SMILES for tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[3-(octadecanoylamino)propoxy]-3,4-disulfonatooxyoxan-2-yl]methyl sulfate is CCCCCCCCCCCCCCCCCC(=O)NCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[3-(octadecanoylamino)propoxy]-3,4-disulfonatooxyoxan-2-yl]methyl sulfate?

The InChIKey is IQJJQXQZYLOORU-SAMKACTFSA-A. The full InChI is InChI=1S/C45H83NO61S13.13Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-29(47)46-19-17-20-87-42-38(36(103-116(72,73)74)32(101-114(66,67)68)27(92-42)23-90-110(54,55)56)98-44-40(106-119(81,82)83)35(31(100-113(63,64)65)26(94-44)22-89-109(51,52)53)96-43-39(105-118(78,79)80)34(30(99-112(60,61)62)25(93-43)21-88-108(48,49)50)97-45-41(107-120(84,85)86)37(104-117(75,76)77)33(102-115(69,70)71)28(95-45)24-91-111(57,58)59;;;;;;;;;;;;;/h25-28,30-45H,2-24H2,1H3,(H,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86);;;;;;;;;;;;;/q;13*+1/p-13/t25-,26-,27-,28-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-;;;;;;;;;;;;;/m1............./s1.

What are the key properties of tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[3-(octadecanoylamino)propoxy]-3,4-disulfonatooxyoxan-2-yl]methyl sulfate?

tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[3-(octadecanoylamino)propoxy]-3,4-disulfonatooxyoxan-2-yl]methyl sulfate has a molecular weight of 2316.74 g/mol, XLogP of -48.61, 57 rotatable bonds, 1 hydrogen bond donors, and 61 hydrogen bond acceptors.

Where does this data come from?

All data for tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[3-(octadecanoylamino)propoxy]-3,4-disulfonatooxyoxan-2-yl]methyl sulfate is sourced from PubChem (CID 57412320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).