(2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-4,5-dihexoxy-6-methoxyoxan-3-ol;hydrochloride

C21H44ClNO5S — CID 118724513

IUPAC(2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-4,5-dihexoxy-6-methoxyoxan-3-ol;hydrochloride
SMILESCCCCCCO[C@H]1[C@@H](OC)O[C@H](CSCCN)[C@@H](O)[C@@H]1OCCCCCC.Cl
InChIInChI=1S/C21H43NO5S.ClH/c1-4-6-8-10-13-25-19-18(23)17(16-28-15-12-22)27-21(24-3)20(19)26-14-11-9-7-5-2;/h17-21,23H,4-16,22H2,1-3H3;1H/t17-,18-,19+,20-,21+;/m1./s1
InChIKeySGKVHDKBXXDGCJ-QOXLXMTKSA-N
MW458.11 g/mol
LogP3.76
Rot. Bonds17

About (2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-4,5-dihexoxy-6-methoxyoxan-3-ol;hydrochloride

(2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-4,5-dihexoxy-6-methoxyoxan-3-ol;hydrochloride (PubChem CID 118724513) has the molecular formula C21H44ClNO5S and a molecular weight of 458.11 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-4,5-dihexoxy-6-methoxyoxan-3-ol;hydrochloride.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-4,5-dihexoxy-6-methoxyoxan-3-ol;hydrochloride
PubChem CID118724513
Molecular FormulaC21H44ClNO5S
Molecular Weight458.11 g/mol
Exact Mass457.26
IUPAC Name(2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-4,5-dihexoxy-6-methoxyoxan-3-ol;hydrochloride
SMILESCCCCCCO[C@H]1[C@@H](OC)O[C@H](CSCCN)[C@@H](O)[C@@H]1OCCCCCC.Cl
InChIInChI=1S/C21H43NO5S.ClH/c1-4-6-8-10-13-25-19-18(23)17(16-28-15-12-22)27-21(24-3)20(19)26-14-11-9-7-5-2;/h17-21,23H,4-16,22H2,1-3H3;1H/t17-,18-,19+,20-,21+;/m1./s1
InChIKeySGKVHDKBXXDGCJ-QOXLXMTKSA-N
XLogP3.76
TPSA83.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.11
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-4,5-dihexoxy-6-methoxyoxan-3-ol;hydrochloride?
The IUPAC name of (2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-4,5-dihexoxy-6-methoxyoxan-3-ol;hydrochloride (CID 118724513) is (2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-4,5-dihexoxy-6-methoxyoxan-3-ol;hydrochloride.
What is the SMILES notation for (2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-4,5-dihexoxy-6-methoxyoxan-3-ol;hydrochloride?
The canonical SMILES for (2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-4,5-dihexoxy-6-methoxyoxan-3-ol;hydrochloride is CCCCCCO[C@H]1[C@@H](OC)O[C@H](CSCCN)[C@@H](O)[C@@H]1OCCCCCC.Cl.
What is the InChIKey of (2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-4,5-dihexoxy-6-methoxyoxan-3-ol;hydrochloride?
The InChIKey is SGKVHDKBXXDGCJ-QOXLXMTKSA-N. The full InChI is InChI=1S/C21H43NO5S.ClH/c1-4-6-8-10-13-25-19-18(23)17(16-28-15-12-22)27-21(24-3)20(19)26-14-11-9-7-5-2;/h17-21,23H,4-16,22H2,1-3H3;1H/t17-,18-,19+,20-,21+;/m1./s1.
What are the key properties of (2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-4,5-dihexoxy-6-methoxyoxan-3-ol;hydrochloride?
(2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-4,5-dihexoxy-6-methoxyoxan-3-ol;hydrochloride has a molecular weight of 458.11 g/mol, XLogP of 3.76, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-4,5-dihexoxy-6-methoxyoxan-3-ol;hydrochloride is sourced from PubChem (CID 118724513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).