(2R,3R,4R,5S)-6-[octadecyl-[6-[octadecyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]amino]hexane-1,2,3,4,5-pentol

C54H112N2O10 — CID 101236123

IUPAC(2R,3R,4R,5S)-6-[octadecyl-[6-[octadecyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]amino]hexane-1,2,3,4,5-pentol
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCN(CCCCCCCCCCCCCCCCCC)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C54H112N2O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-55(43-47(59)51(63)53(65)49(61)45-57)41-37-33-34-38-42-56(44-48(60)52(64)54(66)50(62)46-58)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h47-54,57-66H,3-46H2,1-2H3/t47-,48-,49+,50+,51+,52+,53+,54+/m0/s1
InChIKeyQYLUVZBGSFVJDR-GEWIHHFASA-N
MW949.49 g/mol
LogP8.55
Rot. Bonds53

About (2R,3R,4R,5S)-6-[octadecyl-[6-[octadecyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]amino]hexane-1,2,3,4,5-pentol

(2R,3R,4R,5S)-6-[octadecyl-[6-[octadecyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]amino]hexane-1,2,3,4,5-pentol (PubChem CID 101236123) has the molecular formula C54H112N2O10 and a molecular weight of 949.49 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-[octadecyl-[6-[octadecyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]amino]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-[octadecyl-[6-[octadecyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]amino]hexane-1,2,3,4,5-pentol
PubChem CID101236123
Molecular FormulaC54H112N2O10
Molecular Weight949.49 g/mol
Exact Mass948.83
IUPAC Name(2R,3R,4R,5S)-6-[octadecyl-[6-[octadecyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]amino]hexane-1,2,3,4,5-pentol
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCN(CCCCCCCCCCCCCCCCCC)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C54H112N2O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-55(43-47(59)51(63)53(65)49(61)45-57)41-37-33-34-38-42-56(44-48(60)52(64)54(66)50(62)46-58)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h47-54,57-66H,3-46H2,1-2H3/t47-,48-,49+,50+,51+,52+,53+,54+/m0/s1
InChIKeyQYLUVZBGSFVJDR-GEWIHHFASA-N
XLogP8.55
TPSA208.78 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds53
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500949.49
LogP ≤ 58.55
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S)-6-[octadecyl-[6-[octadecyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]amino]hexane-1,2,3,4,5-pentol with MolForge

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Related Compounds

(2R,3R,4S)-5-[2-aminoethyl(hexyl)amino]pentane-1,2,3,4-tetrol
CID 118385579
(2R,3S,4R,5R)-6-[heptadecyl(methyl)amino]hexane-1,2,3,4,5-pentol
CID 10478004
6-[methyl(undecyl)amino]hexane-1,2,3,4,5-pentol
CID 72549336
(2R,3S,4R,5R)-6-[dodecyl(methyl)amino]hexane-1,2,3,4,5-pentol
CID 10316673
hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528
sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate
CID 102527026
2-(dioctylamino)ethane-1,1-diol
CID 87744502
hexane-1,2,3,4,5,6-hexol;octacosan-1-ol
CID 174529828
[octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] acetate
CID 118130603
(2S)-3-[[(2S)-2,3-dihydroxypropyl]-dodecylamino]propane-1,2-diol
CID 91864838
(2R)-3-[dodecyl(2-hydroxyethyl)amino]propane-1,2-diol
CID 98095005
1-[5-[2-hydroxypropyl(nonyl)amino]pentyl-nonylamino]propan-2-ol
CID 175685143

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-[octadecyl-[6-[octadecyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]amino]hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4R,5S)-6-[octadecyl-[6-[octadecyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]amino]hexane-1,2,3,4,5-pentol (CID 101236123) is (2R,3R,4R,5S)-6-[octadecyl-[6-[octadecyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]amino]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4R,5S)-6-[octadecyl-[6-[octadecyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]amino]hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4R,5S)-6-[octadecyl-[6-[octadecyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]amino]hexane-1,2,3,4,5-pentol is CCCCCCCCCCCCCCCCCCN(CCCCCCN(CCCCCCCCCCCCCCCCCC)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R,5S)-6-[octadecyl-[6-[octadecyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]amino]hexane-1,2,3,4,5-pentol?
The InChIKey is QYLUVZBGSFVJDR-GEWIHHFASA-N. The full InChI is InChI=1S/C54H112N2O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-55(43-47(59)51(63)53(65)49(61)45-57)41-37-33-34-38-42-56(44-48(60)52(64)54(66)50(62)46-58)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h47-54,57-66H,3-46H2,1-2H3/t47-,48-,49+,50+,51+,52+,53+,54+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-6-[octadecyl-[6-[octadecyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]amino]hexane-1,2,3,4,5-pentol?
(2R,3R,4R,5S)-6-[octadecyl-[6-[octadecyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]amino]hexane-1,2,3,4,5-pentol has a molecular weight of 949.49 g/mol, XLogP of 8.55, 53 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-[octadecyl-[6-[octadecyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]amino]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 101236123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).