(2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol;hydrochloride

C37H76ClNO5S — CID 118724515

IUPAC(2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol;hydrochloride
SMILESCCCCCCCCCCCCCCO[C@H]1[C@@H](OC)O[C@H](CSCCN)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C37H75NO5S.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-29-41-35-34(39)33(32-44-31-28-38)43-37(40-3)36(35)42-30-27-25-23-21-19-17-15-13-11-9-7-5-2;/h33-37,39H,4-32,38H2,1-3H3;1H/t33-,34-,35+,36-,37+;/m1./s1
InChIKeyDTOPDMYVHHFJFP-YIAAJWFQSA-N
MW682.54 g/mol
LogP10.00
Rot. Bonds33

About (2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol;hydrochloride

(2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol;hydrochloride (PubChem CID 118724515) has the molecular formula C37H76ClNO5S and a molecular weight of 682.54 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol;hydrochloride.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol;hydrochloride
PubChem CID118724515
Molecular FormulaC37H76ClNO5S
Molecular Weight682.54 g/mol
Exact Mass681.51
IUPAC Name(2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol;hydrochloride
SMILESCCCCCCCCCCCCCCO[C@H]1[C@@H](OC)O[C@H](CSCCN)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C37H75NO5S.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-29-41-35-34(39)33(32-44-31-28-38)43-37(40-3)36(35)42-30-27-25-23-21-19-17-15-13-11-9-7-5-2;/h33-37,39H,4-32,38H2,1-3H3;1H/t33-,34-,35+,36-,37+;/m1./s1
InChIKeyDTOPDMYVHHFJFP-YIAAJWFQSA-N
XLogP10.00
TPSA83.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.54
LogP ≤ 510.00
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)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol;hydrochloride?
The IUPAC name of (2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol;hydrochloride (CID 118724515) is (2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol;hydrochloride.
What is the SMILES notation for (2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol;hydrochloride?
The canonical SMILES for (2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol;hydrochloride is CCCCCCCCCCCCCCO[C@H]1[C@@H](OC)O[C@H](CSCCN)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCC.Cl.
What is the InChIKey of (2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol;hydrochloride?
The InChIKey is DTOPDMYVHHFJFP-YIAAJWFQSA-N. The full InChI is InChI=1S/C37H75NO5S.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-29-41-35-34(39)33(32-44-31-28-38)43-37(40-3)36(35)42-30-27-25-23-21-19-17-15-13-11-9-7-5-2;/h33-37,39H,4-32,38H2,1-3H3;1H/t33-,34-,35+,36-,37+;/m1./s1.
What are the key properties of (2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol;hydrochloride?
(2S,3S,4S,5R,6S)-2-(2-aminoethylsulfanylmethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol;hydrochloride has a molecular weight of 682.54 g/mol, XLogP of 10.00, 33 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)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol;hydrochloride is sourced from PubChem (CID 118724515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).