[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexadecyl-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]octadecanoate

C46H88O14 — CID 88668429

IUPAC[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexadecyl-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]octadecanoate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)(C(=O)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C46H88O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-46(43(57)41(55)39(53)37(51)35(49)33-47,45(59)60-44(58)42(56)40(54)38(52)36(50)34-48)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42,47-56H,3-34H2,1-2H3/t35-,36-,37-,38-,39+,40+,41-,42-/m1/s1
InChIKeyVTKNROHFXJLJNB-GEPLTRFJSA-N
MW865.20 g/mol
LogP5.23
Rot. Bonds42

About [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexadecyl-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]octadecanoate

[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexadecyl-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]octadecanoate (PubChem CID 88668429) has the molecular formula C46H88O14 and a molecular weight of 865.20 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexadecyl-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]octadecanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexadecyl-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]octadecanoate
PubChem CID88668429
Molecular FormulaC46H88O14
Molecular Weight865.20 g/mol
Exact Mass864.62
IUPAC Name[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexadecyl-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]octadecanoate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)(C(=O)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C46H88O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-46(43(57)41(55)39(53)37(51)35(49)33-47,45(59)60-44(58)42(56)40(54)38(52)36(50)34-48)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42,47-56H,3-34H2,1-2H3/t35-,36-,37-,38-,39+,40+,41-,42-/m1/s1
InChIKeyVTKNROHFXJLJNB-GEPLTRFJSA-N
XLogP5.23
TPSA262.74 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds42
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500865.20
LogP ≤ 55.23
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexadecyl-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]octadecanoate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexyl-3-hydroxydecanoate
CID 87771097
pentanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 135149070
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 3-decylpentadecanoate
CID 87784818
sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 173465428
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733
2,2-dioctyl-N,N'-bis[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]propanediamide
CID 11331247
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218815
ethyl (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218813
sodium;decyl (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptanoate;hydride
CID 174048200
ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 54186591
[1-amino-1-oxo-2-(2,3,4,5,6-pentahydroxyhexanoyloxy)pentan-2-yl] 2,3,4,5,6-pentahydroxyhexanoate
CID 141300449
(2R,3S,4S,5R)-1,2,3,4,5-pentahydroxyoctadecan-6-one
CID 118678688

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexadecyl-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]octadecanoate?
The IUPAC name of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexadecyl-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]octadecanoate (CID 88668429) is [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexadecyl-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]octadecanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexadecyl-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]octadecanoate?
The canonical SMILES for [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexadecyl-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]octadecanoate is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)(C(=O)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexadecyl-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]octadecanoate?
The InChIKey is VTKNROHFXJLJNB-GEPLTRFJSA-N. The full InChI is InChI=1S/C46H88O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-46(43(57)41(55)39(53)37(51)35(49)33-47,45(59)60-44(58)42(56)40(54)38(52)36(50)34-48)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42,47-56H,3-34H2,1-2H3/t35-,36-,37-,38-,39+,40+,41-,42-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexadecyl-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]octadecanoate?
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexadecyl-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]octadecanoate has a molecular weight of 865.20 g/mol, XLogP of 5.23, 42 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexadecyl-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]octadecanoate is sourced from PubChem (CID 88668429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).