(2R,3R,4R,5S)-6-(1-decoxyundecan-3-ylamino)hexane-1,2,3,4,5-pentol

C27H57NO6 — CID 21308139

IUPAC(2R,3R,4R,5S)-6-(1-decoxyundecan-3-ylamino)hexane-1,2,3,4,5-pentol
SMILESCCCCCCCCCCOCCC(CCCCCCCC)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C27H57NO6/c1-3-5-7-9-11-12-14-16-19-34-20-18-23(17-15-13-10-8-6-4-2)28-21-24(30)26(32)27(33)25(31)22-29/h23-33H,3-22H2,1-2H3/t23?,24-,25+,26+,27+/m0/s1
InChIKeyPSYUFYLKVYOWCR-WRNULMNLSA-N
MW491.75 g/mol
LogP3.68
Rot. Bonds26

About (2R,3R,4R,5S)-6-(1-decoxyundecan-3-ylamino)hexane-1,2,3,4,5-pentol

(2R,3R,4R,5S)-6-(1-decoxyundecan-3-ylamino)hexane-1,2,3,4,5-pentol (PubChem CID 21308139) has the molecular formula C27H57NO6 and a molecular weight of 491.75 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-(1-decoxyundecan-3-ylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-(1-decoxyundecan-3-ylamino)hexane-1,2,3,4,5-pentol
PubChem CID21308139
Molecular FormulaC27H57NO6
Molecular Weight491.75 g/mol
Exact Mass491.42
IUPAC Name(2R,3R,4R,5S)-6-(1-decoxyundecan-3-ylamino)hexane-1,2,3,4,5-pentol
SMILESCCCCCCCCCCOCCC(CCCCCCCC)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C27H57NO6/c1-3-5-7-9-11-12-14-16-19-34-20-18-23(17-15-13-10-8-6-4-2)28-21-24(30)26(32)27(33)25(31)22-29/h23-33H,3-22H2,1-2H3/t23?,24-,25+,26+,27+/m0/s1
InChIKeyPSYUFYLKVYOWCR-WRNULMNLSA-N
XLogP3.68
TPSA122.41 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.75
LogP ≤ 53.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S)-6-(1-decoxyundecan-3-ylamino)hexane-1,2,3,4,5-pentol with MolForge

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Related Compounds

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CID 64811462
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CID 135030850
5-tetradecoxy-3-tridecoxypentane-1,2-diol
CID 122611763
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-(3-undecoxypropyl)hexanamide
CID 172548270
2-[(2-hydroxy-3-octoxypropyl)amino]propane-1,3-diol
CID 65314677
hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528
2-(2-hydroxypropylamino)octan-1-ol
CID 86053994
(5R,6S,7R,8R)-1-heptadecoxy-5,6,7,8,9-pentahydroxynonan-4-one
CID 141065918
11-methylpentadecyl N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate
CID 54344779
(2R)-1-(nonadecan-10-ylamino)propan-2-ol
CID 98515290
1-dodecoxydodecane;tetrakis(propane-1,2,3-triol)
CID 18779944

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-(1-decoxyundecan-3-ylamino)hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4R,5S)-6-(1-decoxyundecan-3-ylamino)hexane-1,2,3,4,5-pentol (CID 21308139) is (2R,3R,4R,5S)-6-(1-decoxyundecan-3-ylamino)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4R,5S)-6-(1-decoxyundecan-3-ylamino)hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4R,5S)-6-(1-decoxyundecan-3-ylamino)hexane-1,2,3,4,5-pentol is CCCCCCCCCCOCCC(CCCCCCCC)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R,5S)-6-(1-decoxyundecan-3-ylamino)hexane-1,2,3,4,5-pentol?
The InChIKey is PSYUFYLKVYOWCR-WRNULMNLSA-N. The full InChI is InChI=1S/C27H57NO6/c1-3-5-7-9-11-12-14-16-19-34-20-18-23(17-15-13-10-8-6-4-2)28-21-24(30)26(32)27(33)25(31)22-29/h23-33H,3-22H2,1-2H3/t23?,24-,25+,26+,27+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-6-(1-decoxyundecan-3-ylamino)hexane-1,2,3,4,5-pentol?
(2R,3R,4R,5S)-6-(1-decoxyundecan-3-ylamino)hexane-1,2,3,4,5-pentol has a molecular weight of 491.75 g/mol, XLogP of 3.68, 26 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-(1-decoxyundecan-3-ylamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 21308139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).