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

C56H84N4Na8O48S7 — CID 71478159

About 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

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 (PubChem CID 71478159) has the molecular formula C56H84N4Na8O48S7 and a molecular weight of 1989.66 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 71478159
• Molecular Formula: C56H84N4Na8O48S7
• Molecular Weight: 1989.66 g/mol
• Exact Mass: 1988.15
• IUPAC Name: 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
• SMILES: CCO[C@H]1[C@H](O)C(NC(=O)CCCCCNC(=O)CCCCC2SCC3NC(=O)NC32)[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]1COS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C56H92N4O48S7.8Na/c1-8-55(52(64)65)45(102-47-32(33(63)34(92-9-2)25(97-47)19-94-110(69,70)71)59-30(62)17-11-10-14-18-57-29(61)16-13-12-15-28-31-24(22-109-28)58-54(68)60-31)39(88-4)41(90-6)50(104-55)101-36-27(21-96-112(75,76)77)99-49(44(108-115(84,85)86)38(36)106-113(78,79)80)103-46-40(89-5)42-51(105-56(46,23-93-42)53(66)67)100-35-26(20-95-111(72,73)74)98-48(91-7)43(37(35)87-3)107-114(81,82)83;;;;;;;;/h24-28,31-51,63H,8-23H2,1-7H3,(H,57,61)(H,59,62)(H,64,65)(H,66,67)(H2,58,60,68)(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;8*+1/p-8/t24?,25-,26-,27-,28?,31?,32?,33-,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,44-,45+,46+,47+,48+,49-,50-,51?,55+,56+;;;;;;;;/m1......../s1
• InChIKey: FLSSKCDHHWNSIN-AKJMZOPSSA-F
• XLogP: -34.44
• TPSA: 746.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 49
• Rotatable Bonds: 45
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1989.66
LogP ≤ 5	-34.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', '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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCO[C@H]1[C@H](O)C(NC(=O)CCCCCNC(=O)CCCCC2SCC3NC(=O)NC32)[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]1COS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of 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?

The InChIKey is FLSSKCDHHWNSIN-AKJMZOPSSA-F. The full InChI is InChI=1S/C56H92N4O48S7.8Na/c1-8-55(52(64)65)45(102-47-32(33(63)34(92-9-2)25(97-47)19-94-110(69,70)71)59-30(62)17-11-10-14-18-57-29(61)16-13-12-15-28-31-24(22-109-28)58-54(68)60-31)39(88-4)41(90-6)50(104-55)101-36-27(21-96-112(75,76)77)99-49(44(108-115(84,85)86)38(36)106-113(78,79)80)103-46-40(89-5)42-51(105-56(46,23-93-42)53(66)67)100-35-26(20-95-111(72,73)74)98-48(91-7)43(37(35)87-3)107-114(81,82)83;;;;;;;;/h24-28,31-51,63H,8-23H2,1-7H3,(H,57,61)(H,59,62)(H,64,65)(H,66,67)(H2,58,60,68)(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;8*+1/p-8/t24?,25-,26-,27-,28?,31?,32?,33-,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,44-,45+,46+,47+,48+,49-,50-,51?,55+,56+;;;;;;;;/m1......../s1.

What are the key properties of 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?

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 has a molecular weight of 1989.66 g/mol, XLogP of -34.44, 45 rotatable bonds, 5 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 71478159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).