octasodium;[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-(5-aminopentoxy)-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl sulfate;tetrakis(carbon dioxide)

C61H89N5Na8O57S4 — CID 159947682

About octasodium;[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-(5-aminopentoxy)-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl sulfate;tetrakis(carbon dioxide)

octasodium;[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-(5-aminopentoxy)-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl sulfate;tetrakis(carbon dioxide) (PubChem CID 159947682) has the molecular formula C61H89N5Na8O57S4 and a molecular weight of 2116.55 g/mol. Its IUPAC name is octasodium;[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-(5-aminopentoxy)-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl sulfate;tetrakis(carbon dioxide).

Molecular Properties

• Compound Name: octasodium;[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-(5-aminopentoxy)-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl sulfate;tetrakis(carbon dioxide)
• PubChem CID: 159947682
• Molecular Formula: C61H89N5Na8O57S4
• Molecular Weight: 2116.55 g/mol
• Exact Mass: 2115.23
• IUPAC Name: octasodium;[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-(5-aminopentoxy)-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl sulfate;tetrakis(carbon dioxide)
• SMILES: CC(=O)NC1[C@@H](O[C@@H]2[CH-]O[C@@H](O[C@@H]3C(COS(=O)(=O)[O-])O[C@H](O[C@@H]4[CH-]O[C@@H](O[C@@H]5C(COS(=O)(=O)[O-])O[C@H](O[C@@H]6[CH-]O[C@@H](O[C@@H]7C(COS(=O)(=O)[O-])O[C@H](O[C@@H]8[CH-]O[C@@H](OCCCCCN)C(O)[C@H]8O)C(NC(C)=O)[C@H]7O)C(O)[C@@H]6O)C(NC(C)=O)[C@H]5O)C(O)[C@H]4O)C(NC(C)=O)[C@H]3O)C(O)[C@@H]2O)OC(COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O.O=C=O.O=C=O.O=C=O.O=C=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C57H93N5O49S4.4CO2.8Na/c1-18(63)59-30-39(72)34(67)26(14-97-112(80,81)82)105-50(30)101-23-11-94-55(44(77)36(23)69)109-48-28(16-99-114(86,87)88)107-52(32(41(48)74)61-20(3)65)103-25-13-96-57(46(79)38(25)71)111-49-29(17-100-115(89,90)91)108-53(33(42(49)75)62-21(4)66)104-24-12-95-56(45(78)37(24)70)110-47-27(15-98-113(83,84)85)106-51(31(40(47)73)60-19(2)64)102-22-10-93-54(43(76)35(22)68)92-9-7-5-6-8-58;4*2-1-3;;;;;;;;/h10-13,22-57,67-79H,5-9,14-17,58H2,1-4H3,(H,59,63)(H,60,64)(H,61,65)(H,62,66)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91);;;;;;;;;;;;/q-4;;;;;8*+1/p-4/t22-,23-,24-,25-,26?,27?,28?,29?,30?,31?,32?,33?,34-,35+,36-,37-,38+,39-,40-,41-,42-,43?,44?,45?,46?,47-,48-,49-,50+,51+,52+,53+,54-,55+,56+,57+;;;;;;;;;;;;/m1............/s1
• InChIKey: ODIVAABFKJCUHZ-PWRXNZKHSA-J
• XLogP: -41.88
• TPSA: 955.37 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 58
• Rotatable Bonds: 36
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2116.55
LogP ≤ 5	-41.88
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	58

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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;[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-(5-aminopentoxy)-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl sulfate;tetrakis(carbon dioxide)?

The IUPAC name of octasodium;[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-(5-aminopentoxy)-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl sulfate;tetrakis(carbon dioxide) (CID 159947682) is octasodium;[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-(5-aminopentoxy)-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl sulfate;tetrakis(carbon dioxide).

What is the SMILES notation for octasodium;[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-(5-aminopentoxy)-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl sulfate;tetrakis(carbon dioxide)?

The canonical SMILES for octasodium;[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-(5-aminopentoxy)-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl sulfate;tetrakis(carbon dioxide) is CC(=O)NC1[C@@H](O[C@@H]2[CH-]O[C@@H](O[C@@H]3C(COS(=O)(=O)[O-])O[C@H](O[C@@H]4[CH-]O[C@@H](O[C@@H]5C(COS(=O)(=O)[O-])O[C@H](O[C@@H]6[CH-]O[C@@H](O[C@@H]7C(COS(=O)(=O)[O-])O[C@H](O[C@@H]8[CH-]O[C@@H](OCCCCCN)C(O)[C@H]8O)C(NC(C)=O)[C@H]7O)C(O)[C@@H]6O)C(NC(C)=O)[C@H]5O)C(O)[C@H]4O)C(NC(C)=O)[C@H]3O)C(O)[C@@H]2O)OC(COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O.O=C=O.O=C=O.O=C=O.O=C=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of octasodium;[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-(5-aminopentoxy)-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl sulfate;tetrakis(carbon dioxide)?

The InChIKey is ODIVAABFKJCUHZ-PWRXNZKHSA-J. The full InChI is InChI=1S/C57H93N5O49S4.4CO2.8Na/c1-18(63)59-30-39(72)34(67)26(14-97-112(80,81)82)105-50(30)101-23-11-94-55(44(77)36(23)69)109-48-28(16-99-114(86,87)88)107-52(32(41(48)74)61-20(3)65)103-25-13-96-57(46(79)38(25)71)111-49-29(17-100-115(89,90)91)108-53(33(42(49)75)62-21(4)66)104-24-12-95-56(45(78)37(24)70)110-47-27(15-98-113(83,84)85)106-51(31(40(47)73)60-19(2)64)102-22-10-93-54(43(76)35(22)68)92-9-7-5-6-8-58;4*2-1-3;;;;;;;;/h10-13,22-57,67-79H,5-9,14-17,58H2,1-4H3,(H,59,63)(H,60,64)(H,61,65)(H,62,66)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91);;;;;;;;;;;;/q-4;;;;;8*+1/p-4/t22-,23-,24-,25-,26?,27?,28?,29?,30?,31?,32?,33?,34-,35+,36-,37-,38+,39-,40-,41-,42-,43?,44?,45?,46?,47-,48-,49-,50+,51+,52+,53+,54-,55+,56+,57+;;;;;;;;;;;;/m1............/s1.

What are the key properties of octasodium;[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-(5-aminopentoxy)-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl sulfate;tetrakis(carbon dioxide)?

octasodium;[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-(5-aminopentoxy)-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl sulfate;tetrakis(carbon dioxide) has a molecular weight of 2116.55 g/mol, XLogP of -41.88, 36 rotatable bonds, 18 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for octasodium;[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[[(3R,4R,6S)-6-(5-aminopentoxy)-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-2-id-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl sulfate;tetrakis(carbon dioxide) is sourced from PubChem (CID 159947682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).