[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxo-6-[2-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]ethylamino]hexyl] acetate

C36H53N3O22 — CID 101074456

IUPAC[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxo-6-[2-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]ethylamino]hexyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NCCNCCNC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C36H53N3O22/c1-17(40)52-15-27(54-19(3)42)29(56-21(5)44)31(58-23(7)46)33(60-25(9)48)35(50)38-13-11-37-12-14-39-36(51)34(61-26(10)49)32(59-24(8)47)30(57-22(6)45)28(55-20(4)43)16-53-18(2)41/h27-34,37H,11-16H2,1-10H3,(H,38,50)(H,39,51)/t27-,28-,29-,30-,31+,32+,33-,34-/m1/s1
InChIKeyUOGRDKCFCWYVTL-OLGIONGGSA-N
MW879.82 g/mol
LogP-2.61
Rot. Bonds26

About [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxo-6-[2-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]ethylamino]hexyl] acetate

[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxo-6-[2-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]ethylamino]hexyl] acetate (PubChem CID 101074456) has the molecular formula C36H53N3O22 and a molecular weight of 879.82 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxo-6-[2-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]ethylamino]hexyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxo-6-[2-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]ethylamino]hexyl] acetate
PubChem CID101074456
Molecular FormulaC36H53N3O22
Molecular Weight879.82 g/mol
Exact Mass879.31
IUPAC Name[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxo-6-[2-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]ethylamino]hexyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NCCNCCNC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C36H53N3O22/c1-17(40)52-15-27(54-19(3)42)29(56-21(5)44)31(58-23(7)46)33(60-25(9)48)35(50)38-13-11-37-12-14-39-36(51)34(61-26(10)49)32(59-24(8)47)30(57-22(6)45)28(55-20(4)43)16-53-18(2)41/h27-34,37H,11-16H2,1-10H3,(H,38,50)(H,39,51)/t27-,28-,29-,30-,31+,32+,33-,34-/m1/s1
InChIKeyUOGRDKCFCWYVTL-OLGIONGGSA-N
XLogP-2.61
TPSA333.23 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds26
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.82
LogP ≤ 5-2.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxo-6-[2-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]ethylamino]hexyl] acetate with MolForge

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Related Compounds

4,8,13,17-tetramethyl-20-oxo-20-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]icosanoic acid
CID 89060279
4,8,13,17-tetramethyl-20-oxo-20-[2-[[(2R,3S,4R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]icosanoic acid
CID 89060282
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-(cyclohexylamino)-6-oxohexyl] acetate
CID 11488665
methyl (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]butanoate
CID 25227982
[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate
CID 2817327
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate
CID 2729263
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
[2,3,4,5-tetraacetyloxy-6-(diethylamino)-6-oxohexyl] acetate
CID 4529853
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)hexyl] acetate
CID 89305174
(2,3,4-triacetyloxy-6-oxohexyl) acetate
CID 559393

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxo-6-[2-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]ethylamino]hexyl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxo-6-[2-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]ethylamino]hexyl] acetate (CID 101074456) is [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxo-6-[2-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]ethylamino]hexyl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxo-6-[2-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]ethylamino]hexyl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxo-6-[2-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]ethylamino]hexyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NCCNCCNC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxo-6-[2-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]ethylamino]hexyl] acetate?
The InChIKey is UOGRDKCFCWYVTL-OLGIONGGSA-N. The full InChI is InChI=1S/C36H53N3O22/c1-17(40)52-15-27(54-19(3)42)29(56-21(5)44)31(58-23(7)46)33(60-25(9)48)35(50)38-13-11-37-12-14-39-36(51)34(61-26(10)49)32(59-24(8)47)30(57-22(6)45)28(55-20(4)43)16-53-18(2)41/h27-34,37H,11-16H2,1-10H3,(H,38,50)(H,39,51)/t27-,28-,29-,30-,31+,32+,33-,34-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxo-6-[2-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]ethylamino]hexyl] acetate?
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxo-6-[2-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]ethylamino]hexyl] acetate has a molecular weight of 879.82 g/mol, XLogP of -2.61, 26 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxo-6-[2-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]ethylamino]hexyl] acetate is sourced from PubChem (CID 101074456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).