hexadecasodium;[(1S,2R,3R)-1-[(1R)-2-oxo-1-sulfonatooxy-2-[12-[[(2R,3S,4R,5R)-2,3,4,5-tetrasulfonatooxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]dodecylamino]ethyl]-2,3-disulfonatooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate

C36H52N2Na16O70S16 — CID 18644951

About hexadecasodium;[(1S,2R,3R)-1-[(1R)-2-oxo-1-sulfonatooxy-2-[12-[[(2R,3S,4R,5R)-2,3,4,5-tetrasulfonatooxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]dodecylamino]ethyl]-2,3-disulfonatooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate

hexadecasodium;[(1S,2R,3R)-1-[(1R)-2-oxo-1-sulfonatooxy-2-[12-[[(2R,3S,4R,5R)-2,3,4,5-tetrasulfonatooxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]dodecylamino]ethyl]-2,3-disulfonatooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate (PubChem CID 18644951) has the molecular formula C36H52N2Na16O70S16 and a molecular weight of 2513.67 g/mol. Its IUPAC name is hexadecasodium;[(1S,2R,3R)-1-[(1R)-2-oxo-1-sulfonatooxy-2-[12-[[(2R,3S,4R,5R)-2,3,4,5-tetrasulfonatooxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]dodecylamino]ethyl]-2,3-disulfonatooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate.

Molecular Properties

• Compound Name: hexadecasodium;[(1S,2R,3R)-1-[(1R)-2-oxo-1-sulfonatooxy-2-[12-[[(2R,3S,4R,5R)-2,3,4,5-tetrasulfonatooxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]dodecylamino]ethyl]-2,3-disulfonatooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate
• PubChem CID: 18644951
• Molecular Formula: C36H52N2Na16O70S16
• Molecular Weight: 2513.67 g/mol
• Exact Mass: 2511.45
• IUPAC Name: hexadecasodium;[(1S,2R,3R)-1-[(1R)-2-oxo-1-sulfonatooxy-2-[12-[[(2R,3S,4R,5R)-2,3,4,5-tetrasulfonatooxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]dodecylamino]ethyl]-2,3-disulfonatooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate
• SMILES: O=C(NCCCCCCCCCCCCNC(=O)[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-])OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C36H68N2O70S16.16Na/c39-33(29(105-121(77,78)79)25(101-117(65,66)67)23(99-115(59,60)61)19(95-111(47,48)49)13-89-35-31(107-123(83,84)85)27(103-119(71,72)73)21(97-113(53,54)55)17(93-35)15-91-109(41,42)43)37-11-9-7-5-3-1-2-4-6-8-10-12-38-34(40)30(106-122(80,81)82)26(102-118(68,69)70)24(100-116(62,63)64)20(96-112(50,51)52)14-90-36-32(108-124(86,87)88)28(104-120(74,75)76)22(98-114(56,57)58)18(94-36)16-92-110(44,45)46;;;;;;;;;;;;;;;;/h17-32,35-36H,1-16H2,(H,37,39)(H,38,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88);;;;;;;;;;;;;;;;/q;16*+1/p-16/t17-,18-,19-,20-,21+,22+,23-,24-,25+,26+,27+,28+,29-,30-,31-,32-,35+,36+;;;;;;;;;;;;;;;;/m1................/s1
• InChIKey: AYFZCRMPEFHJHY-DIRFFRDMSA-A
• XLogP: -64.54
• TPSA: 1158.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 70
• Rotatable Bonds: 61
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2513.67
LogP ≤ 5	-64.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	70

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 hexadecasodium;[(1S,2R,3R)-1-[(1R)-2-oxo-1-sulfonatooxy-2-[12-[[(2R,3S,4R,5R)-2,3,4,5-tetrasulfonatooxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]dodecylamino]ethyl]-2,3-disulfonatooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate?

The IUPAC name of hexadecasodium;[(1S,2R,3R)-1-[(1R)-2-oxo-1-sulfonatooxy-2-[12-[[(2R,3S,4R,5R)-2,3,4,5-tetrasulfonatooxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]dodecylamino]ethyl]-2,3-disulfonatooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate (CID 18644951) is hexadecasodium;[(1S,2R,3R)-1-[(1R)-2-oxo-1-sulfonatooxy-2-[12-[[(2R,3S,4R,5R)-2,3,4,5-tetrasulfonatooxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]dodecylamino]ethyl]-2,3-disulfonatooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate.

What is the SMILES notation for hexadecasodium;[(1S,2R,3R)-1-[(1R)-2-oxo-1-sulfonatooxy-2-[12-[[(2R,3S,4R,5R)-2,3,4,5-tetrasulfonatooxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]dodecylamino]ethyl]-2,3-disulfonatooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate?

The canonical SMILES for hexadecasodium;[(1S,2R,3R)-1-[(1R)-2-oxo-1-sulfonatooxy-2-[12-[[(2R,3S,4R,5R)-2,3,4,5-tetrasulfonatooxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]dodecylamino]ethyl]-2,3-disulfonatooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate is O=C(NCCCCCCCCCCCCNC(=O)[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-])OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of hexadecasodium;[(1S,2R,3R)-1-[(1R)-2-oxo-1-sulfonatooxy-2-[12-[[(2R,3S,4R,5R)-2,3,4,5-tetrasulfonatooxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]dodecylamino]ethyl]-2,3-disulfonatooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate?

The InChIKey is AYFZCRMPEFHJHY-DIRFFRDMSA-A. The full InChI is InChI=1S/C36H68N2O70S16.16Na/c39-33(29(105-121(77,78)79)25(101-117(65,66)67)23(99-115(59,60)61)19(95-111(47,48)49)13-89-35-31(107-123(83,84)85)27(103-119(71,72)73)21(97-113(53,54)55)17(93-35)15-91-109(41,42)43)37-11-9-7-5-3-1-2-4-6-8-10-12-38-34(40)30(106-122(80,81)82)26(102-118(68,69)70)24(100-116(62,63)64)20(96-112(50,51)52)14-90-36-32(108-124(86,87)88)28(104-120(74,75)76)22(98-114(56,57)58)18(94-36)16-92-110(44,45)46;;;;;;;;;;;;;;;;/h17-32,35-36H,1-16H2,(H,37,39)(H,38,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88);;;;;;;;;;;;;;;;/q;16*+1/p-16/t17-,18-,19-,20-,21+,22+,23-,24-,25+,26+,27+,28+,29-,30-,31-,32-,35+,36+;;;;;;;;;;;;;;;;/m1................/s1.

What are the key properties of hexadecasodium;[(1S,2R,3R)-1-[(1R)-2-oxo-1-sulfonatooxy-2-[12-[[(2R,3S,4R,5R)-2,3,4,5-tetrasulfonatooxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]dodecylamino]ethyl]-2,3-disulfonatooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate?

hexadecasodium;[(1S,2R,3R)-1-[(1R)-2-oxo-1-sulfonatooxy-2-[12-[[(2R,3S,4R,5R)-2,3,4,5-tetrasulfonatooxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]dodecylamino]ethyl]-2,3-disulfonatooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate has a molecular weight of 2513.67 g/mol, XLogP of -64.54, 61 rotatable bonds, 2 hydrogen bond donors, and 70 hydrogen bond acceptors.

Where does this data come from?

All data for hexadecasodium;[(1S,2R,3R)-1-[(1R)-2-oxo-1-sulfonatooxy-2-[12-[[(2R,3S,4R,5R)-2,3,4,5-tetrasulfonatooxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]dodecylamino]ethyl]-2,3-disulfonatooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate is sourced from PubChem (CID 18644951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).