decasodium;[(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfonatooxyhexanoyl]amino]propylamino]-1-sulfonatooxyethyl]-2,3,4-trisulfonatooxybutyl] sulfate

C15H20N2Na10O42S10 — CID 14403982

About decasodium;[(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfonatooxyhexanoyl]amino]propylamino]-1-sulfonatooxyethyl]-2,3,4-trisulfonatooxybutyl] sulfate

decasodium;[(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfonatooxyhexanoyl]amino]propylamino]-1-sulfonatooxyethyl]-2,3,4-trisulfonatooxybutyl] sulfate (PubChem CID 14403982) has the molecular formula C15H20N2Na10O42S10 and a molecular weight of 1450.87 g/mol. Its IUPAC name is decasodium;[(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfonatooxyhexanoyl]amino]propylamino]-1-sulfonatooxyethyl]-2,3,4-trisulfonatooxybutyl] sulfate.

Molecular Properties

• Compound Name: decasodium;[(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfonatooxyhexanoyl]amino]propylamino]-1-sulfonatooxyethyl]-2,3,4-trisulfonatooxybutyl] sulfate
• PubChem CID: 14403982
• Molecular Formula: C15H20N2Na10O42S10
• Molecular Weight: 1450.87 g/mol
• Exact Mass: 1449.57
• IUPAC Name: decasodium;[(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfonatooxyhexanoyl]amino]propylamino]-1-sulfonatooxyethyl]-2,3,4-trisulfonatooxybutyl] sulfate
• SMILES: O=C(NCCCNC(=O)[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H](COS(=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](COS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C15H30N2O42S10.10Na/c18-14(12(58-68(44,45)46)10(56-66(38,39)40)8(54-64(32,33)34)6(52-62(26,27)28)4-50-60(20,21)22)16-2-1-3-17-15(19)13(59-69(47,48)49)11(57-67(41,42)43)9(55-65(35,36)37)7(53-63(29,30)31)5-51-61(23,24)25;;;;;;;;;;/h6-13H,1-5H2,(H,16,18)(H,17,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;;;;;;;;/q;10*+1/p-10/t6-,7-,8+,9+,10-,11-,12-,13-;;;;;;;;;;/m1........../s1
• InChIKey: OMUSYBRTKFLWAI-UMZVVYBESA-D
• XLogP: -42.63
• TPSA: 722.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 42
• Rotatable Bonds: 34
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1450.87
LogP ≤ 5	-42.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	42

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 decasodium;[(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfonatooxyhexanoyl]amino]propylamino]-1-sulfonatooxyethyl]-2,3,4-trisulfonatooxybutyl] sulfate?

The IUPAC name of decasodium;[(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfonatooxyhexanoyl]amino]propylamino]-1-sulfonatooxyethyl]-2,3,4-trisulfonatooxybutyl] sulfate (CID 14403982) is decasodium;[(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfonatooxyhexanoyl]amino]propylamino]-1-sulfonatooxyethyl]-2,3,4-trisulfonatooxybutyl] sulfate.

What is the SMILES notation for decasodium;[(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfonatooxyhexanoyl]amino]propylamino]-1-sulfonatooxyethyl]-2,3,4-trisulfonatooxybutyl] sulfate?

The canonical SMILES for decasodium;[(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfonatooxyhexanoyl]amino]propylamino]-1-sulfonatooxyethyl]-2,3,4-trisulfonatooxybutyl] sulfate is O=C(NCCCNC(=O)[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H](COS(=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](COS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of decasodium;[(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfonatooxyhexanoyl]amino]propylamino]-1-sulfonatooxyethyl]-2,3,4-trisulfonatooxybutyl] sulfate?

The InChIKey is OMUSYBRTKFLWAI-UMZVVYBESA-D. The full InChI is InChI=1S/C15H30N2O42S10.10Na/c18-14(12(58-68(44,45)46)10(56-66(38,39)40)8(54-64(32,33)34)6(52-62(26,27)28)4-50-60(20,21)22)16-2-1-3-17-15(19)13(59-69(47,48)49)11(57-67(41,42)43)9(55-65(35,36)37)7(53-63(29,30)31)5-51-61(23,24)25;;;;;;;;;;/h6-13H,1-5H2,(H,16,18)(H,17,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;;;;;;;;/q;10*+1/p-10/t6-,7-,8+,9+,10-,11-,12-,13-;;;;;;;;;;/m1........../s1.

What are the key properties of decasodium;[(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfonatooxyhexanoyl]amino]propylamino]-1-sulfonatooxyethyl]-2,3,4-trisulfonatooxybutyl] sulfate?

decasodium;[(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfonatooxyhexanoyl]amino]propylamino]-1-sulfonatooxyethyl]-2,3,4-trisulfonatooxybutyl] sulfate has a molecular weight of 1450.87 g/mol, XLogP of -42.63, 34 rotatable bonds, 2 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for decasodium;[(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfonatooxyhexanoyl]amino]propylamino]-1-sulfonatooxyethyl]-2,3,4-trisulfonatooxybutyl] sulfate is sourced from PubChem (CID 14403982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).