[(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfooxyhexanoyl]amino]propylamino]-1-sulfooxyethyl]-2,3,4-trisulfooxybutyl] hydrogen sulfate

C15H30N2O42S10 — CID 14403983

IUPAC[(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfooxyhexanoyl]amino]propylamino]-1-sulfooxyethyl]-2,3,4-trisulfooxybutyl] hydrogen sulfate
SMILESO=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
InChIInChI=1S/C15H30N2O42S10/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)/t6-,7-,8+,9+,10-,11-,12-,13-/m1/s1
InChIKeyMEMCFZDRWDSYHN-ZLVHXUGRSA-N
MW1231.05 g/mol
LogP-9.25
Rot. Bonds34

About [(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfooxyhexanoyl]amino]propylamino]-1-sulfooxyethyl]-2,3,4-trisulfooxybutyl] hydrogen sulfate

[(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfooxyhexanoyl]amino]propylamino]-1-sulfooxyethyl]-2,3,4-trisulfooxybutyl] hydrogen sulfate (PubChem CID 14403983) has the molecular formula C15H30N2O42S10 and a molecular weight of 1231.05 g/mol. Its IUPAC name is [(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfooxyhexanoyl]amino]propylamino]-1-sulfooxyethyl]-2,3,4-trisulfooxybutyl] hydrogen sulfate.

Molecular Properties

Compound Name[(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfooxyhexanoyl]amino]propylamino]-1-sulfooxyethyl]-2,3,4-trisulfooxybutyl] hydrogen sulfate
PubChem CID14403983
Molecular FormulaC15H30N2O42S10
Molecular Weight1231.05 g/mol
Exact Mass1229.75
IUPAC Name[(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfooxyhexanoyl]amino]propylamino]-1-sulfooxyethyl]-2,3,4-trisulfooxybutyl] hydrogen sulfate
SMILESO=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
InChIInChI=1S/C15H30N2O42S10/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)/t6-,7-,8+,9+,10-,11-,12-,13-/m1/s1
InChIKeyMEMCFZDRWDSYHN-ZLVHXUGRSA-N
XLogP-9.25
TPSA694.20 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds34
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.05
LogP ≤ 5-9.25
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfooxyhexanoyl]amino]propylamino]-1-sulfooxyethyl]-2,3,4-trisulfooxybutyl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfooxyhexanoyl]amino]propylamino]-1-sulfooxyethyl]-2,3,4-trisulfooxybutyl] hydrogen sulfate?
The IUPAC name of [(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfooxyhexanoyl]amino]propylamino]-1-sulfooxyethyl]-2,3,4-trisulfooxybutyl] hydrogen sulfate (CID 14403983) is [(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfooxyhexanoyl]amino]propylamino]-1-sulfooxyethyl]-2,3,4-trisulfooxybutyl] hydrogen sulfate.
What is the SMILES notation for [(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfooxyhexanoyl]amino]propylamino]-1-sulfooxyethyl]-2,3,4-trisulfooxybutyl] hydrogen sulfate?
The canonical SMILES for [(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfooxyhexanoyl]amino]propylamino]-1-sulfooxyethyl]-2,3,4-trisulfooxybutyl] hydrogen 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.
What is the InChIKey of [(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfooxyhexanoyl]amino]propylamino]-1-sulfooxyethyl]-2,3,4-trisulfooxybutyl] hydrogen sulfate?
The InChIKey is MEMCFZDRWDSYHN-ZLVHXUGRSA-N. The full InChI is InChI=1S/C15H30N2O42S10/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)/t6-,7-,8+,9+,10-,11-,12-,13-/m1/s1.
What are the key properties of [(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfooxyhexanoyl]amino]propylamino]-1-sulfooxyethyl]-2,3,4-trisulfooxybutyl] hydrogen sulfate?
[(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfooxyhexanoyl]amino]propylamino]-1-sulfooxyethyl]-2,3,4-trisulfooxybutyl] hydrogen sulfate has a molecular weight of 1231.05 g/mol, XLogP of -9.25, 34 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfooxyhexanoyl]amino]propylamino]-1-sulfooxyethyl]-2,3,4-trisulfooxybutyl] hydrogen sulfate is sourced from PubChem (CID 14403983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).