2-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5S,6S)-6-(2-aminoethylsulfanylmethyl)-3,4,5-trihexoxyoxan-2-yl]oxy-3,4,5-trihexoxyoxan-2-yl]methylsulfanyl]ethanamine

C52H104N2O9S2 — CID 118724522

IUPAC2-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5S,6S)-6-(2-aminoethylsulfanylmethyl)-3,4,5-trihexoxyoxan-2-yl]oxy-3,4,5-trihexoxyoxan-2-yl]methylsulfanyl]ethanamine
SMILESCCCCCCO[C@@H]1[C@H](OCCCCCC)[C@@H](O[C@H]2O[C@H](CSCCN)[C@@H](OCCCCCC)[C@H](OCCCCCC)[C@H]2OCCCCCC)O[C@H](CSCCN)[C@H]1OCCCCCC
InChIInChI=1S/C52H104N2O9S2/c1-7-13-19-25-33-55-45-43(41-64-39-31-53)61-51(49(59-37-29-23-17-11-5)47(45)57-35-27-21-15-9-3)63-52-50(60-38-30-24-18-12-6)48(58-36-28-22-16-10-4)46(56-34-26-20-14-8-2)44(62-52)42-65-40-32-54/h43-52H,7-42,53-54H2,1-6H3/t43-,44-,45-,46-,47+,48+,49-,50+,51-,52-/m1/s1
InChIKeyNSEDKPZSVQJAKH-JPXLRBRNSA-N
MW965.54 g/mol
LogP11.63
Rot. Bonds46

About 2-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5S,6S)-6-(2-aminoethylsulfanylmethyl)-3,4,5-trihexoxyoxan-2-yl]oxy-3,4,5-trihexoxyoxan-2-yl]methylsulfanyl]ethanamine

2-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5S,6S)-6-(2-aminoethylsulfanylmethyl)-3,4,5-trihexoxyoxan-2-yl]oxy-3,4,5-trihexoxyoxan-2-yl]methylsulfanyl]ethanamine (PubChem CID 118724522) has the molecular formula C52H104N2O9S2 and a molecular weight of 965.54 g/mol. Its IUPAC name is 2-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5S,6S)-6-(2-aminoethylsulfanylmethyl)-3,4,5-trihexoxyoxan-2-yl]oxy-3,4,5-trihexoxyoxan-2-yl]methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5S,6S)-6-(2-aminoethylsulfanylmethyl)-3,4,5-trihexoxyoxan-2-yl]oxy-3,4,5-trihexoxyoxan-2-yl]methylsulfanyl]ethanamine
PubChem CID118724522
Molecular FormulaC52H104N2O9S2
Molecular Weight965.54 g/mol
Exact Mass964.72
IUPAC Name2-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5S,6S)-6-(2-aminoethylsulfanylmethyl)-3,4,5-trihexoxyoxan-2-yl]oxy-3,4,5-trihexoxyoxan-2-yl]methylsulfanyl]ethanamine
SMILESCCCCCCO[C@@H]1[C@H](OCCCCCC)[C@@H](O[C@H]2O[C@H](CSCCN)[C@@H](OCCCCCC)[C@H](OCCCCCC)[C@H]2OCCCCCC)O[C@H](CSCCN)[C@H]1OCCCCCC
InChIInChI=1S/C52H104N2O9S2/c1-7-13-19-25-33-55-45-43(41-64-39-31-53)61-51(49(59-37-29-23-17-11-5)47(45)57-35-27-21-15-9-3)63-52-50(60-38-30-24-18-12-6)48(58-36-28-22-16-10-4)46(56-34-26-20-14-8-2)44(62-52)42-65-40-32-54/h43-52H,7-42,53-54H2,1-6H3/t43-,44-,45-,46-,47+,48+,49-,50+,51-,52-/m1/s1
InChIKeyNSEDKPZSVQJAKH-JPXLRBRNSA-N
XLogP11.63
TPSA135.11 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds46
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.54
LogP ≤ 511.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5S,6S)-6-(2-aminoethylsulfanylmethyl)-3,4,5-trihexoxyoxan-2-yl]oxy-3,4,5-trihexoxyoxan-2-yl]methylsulfanyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5S,6S)-6-(2-aminoethylsulfanylmethyl)-3,4,5-trihexoxyoxan-2-yl]oxy-3,4,5-trihexoxyoxan-2-yl]methylsulfanyl]ethanamine?
The IUPAC name of 2-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5S,6S)-6-(2-aminoethylsulfanylmethyl)-3,4,5-trihexoxyoxan-2-yl]oxy-3,4,5-trihexoxyoxan-2-yl]methylsulfanyl]ethanamine (CID 118724522) is 2-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5S,6S)-6-(2-aminoethylsulfanylmethyl)-3,4,5-trihexoxyoxan-2-yl]oxy-3,4,5-trihexoxyoxan-2-yl]methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5S,6S)-6-(2-aminoethylsulfanylmethyl)-3,4,5-trihexoxyoxan-2-yl]oxy-3,4,5-trihexoxyoxan-2-yl]methylsulfanyl]ethanamine?
The canonical SMILES for 2-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5S,6S)-6-(2-aminoethylsulfanylmethyl)-3,4,5-trihexoxyoxan-2-yl]oxy-3,4,5-trihexoxyoxan-2-yl]methylsulfanyl]ethanamine is CCCCCCO[C@@H]1[C@H](OCCCCCC)[C@@H](O[C@H]2O[C@H](CSCCN)[C@@H](OCCCCCC)[C@H](OCCCCCC)[C@H]2OCCCCCC)O[C@H](CSCCN)[C@H]1OCCCCCC.
What is the InChIKey of 2-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5S,6S)-6-(2-aminoethylsulfanylmethyl)-3,4,5-trihexoxyoxan-2-yl]oxy-3,4,5-trihexoxyoxan-2-yl]methylsulfanyl]ethanamine?
The InChIKey is NSEDKPZSVQJAKH-JPXLRBRNSA-N. The full InChI is InChI=1S/C52H104N2O9S2/c1-7-13-19-25-33-55-45-43(41-64-39-31-53)61-51(49(59-37-29-23-17-11-5)47(45)57-35-27-21-15-9-3)63-52-50(60-38-30-24-18-12-6)48(58-36-28-22-16-10-4)46(56-34-26-20-14-8-2)44(62-52)42-65-40-32-54/h43-52H,7-42,53-54H2,1-6H3/t43-,44-,45-,46-,47+,48+,49-,50+,51-,52-/m1/s1.
What are the key properties of 2-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5S,6S)-6-(2-aminoethylsulfanylmethyl)-3,4,5-trihexoxyoxan-2-yl]oxy-3,4,5-trihexoxyoxan-2-yl]methylsulfanyl]ethanamine?
2-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5S,6S)-6-(2-aminoethylsulfanylmethyl)-3,4,5-trihexoxyoxan-2-yl]oxy-3,4,5-trihexoxyoxan-2-yl]methylsulfanyl]ethanamine has a molecular weight of 965.54 g/mol, XLogP of 11.63, 46 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5S,6S)-6-(2-aminoethylsulfanylmethyl)-3,4,5-trihexoxyoxan-2-yl]oxy-3,4,5-trihexoxyoxan-2-yl]methylsulfanyl]ethanamine is sourced from PubChem (CID 118724522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).