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[(2R,3R,4S,5S,6S)-2-[[[2-[acetyl(cyclododecyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate

PubChem CID
91900374
Structure
[(2R,3R,4S,5S,6S)-2-[[[2-[acetyl(cyclododecyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate_small.png
[(2R,3R,4S,5S,6S)-2-[[[2-[acetyl(cyclododecyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL2087893
  • BDBM50421297
Molecular Weight
695.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
  • Create:
    2015-10-07
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[(2R,3R,4S,5S,6S)-2-[[[2-[acetyl(cyclododecyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3R,4S,5S,6S)-2-[[[2-[acetyl(cyclododecyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C23H42N2O16S3/c1-16(26)25(17-12-10-8-6-4-3-5-7-9-11-13-17)15-19(27)24-14-18-20(39-42(28,29)30)21(40-43(31,32)33)22(23(37-2)38-18)41-44(34,35)36/h17-18,20-23H,3-15H2,1-2H3,(H,24,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/p-3/t18-,20-,21+,22+,23+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

CXQBZUYXWNVZMQ-HMWDHGCWSA-K
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC(=O)N(CC(=O)NC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC)OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])C2CCCCCCCCCCC2
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C23H39N2O16S3-3
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
695.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
16
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
695.14617168 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
695.14617168 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
292 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
44
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
-3
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1190
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
5
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Information Sources

CONTENTS