[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate

C48H96O18 — CID 158014556

IUPAC[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
SMILESCCCCCCCCC(O)C(O)CCCCCCCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.CCCCCCCCC(O)C(O)CCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/2C24H48O9/c2*1-2-3-4-5-7-10-13-18(26)19(27)14-11-8-6-9-12-15-22(30)33-17-21(29)24(32)23(31)20(28)16-25/h2*18-21,23-29,31-32H,2-17H2,1H3/t18?,19?,20-,21+,23+,24+;18?,19?,20-,21+,23-,24-/m01/s1
InChIKeyFFHKVKSTKOGXNE-NRVRYCDMSA-N
MW961.28 g/mol
LogP2.34
Rot. Bonds44

About [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate

[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate (PubChem CID 158014556) has the molecular formula C48H96O18 and a molecular weight of 961.28 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
PubChem CID158014556
Molecular FormulaC48H96O18
Molecular Weight961.28 g/mol
Exact Mass960.66
IUPAC Name[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
SMILESCCCCCCCCC(O)C(O)CCCCCCCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.CCCCCCCCC(O)C(O)CCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/2C24H48O9/c2*1-2-3-4-5-7-10-13-18(26)19(27)14-11-8-6-9-12-15-22(30)33-17-21(29)24(32)23(31)20(28)16-25/h2*18-21,23-29,31-32H,2-17H2,1H3/t18?,19?,20-,21+,23+,24+;18?,19?,20-,21+,23-,24-/m01/s1
InChIKeyFFHKVKSTKOGXNE-NRVRYCDMSA-N
XLogP2.34
TPSA335.82 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds44
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.28
LogP ≤ 52.34
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate with MolForge

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Related Compounds

[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
CID 71547441
2,3,4,5,6-pentahydroxyhexyl octadecanoate
CID 13476566
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate
CID 11516104
2,3,4,5,6-pentahydroxyhexyl hexadecanoate
CID 14914
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate
CID 22216382
[(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate
CID 122404058
oxirane;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] octadecanoate
CID 22807269
[(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate
CID 155928861
(3-hydroxy-2-methylpropyl) 9,10-dihydroxyoctadecanoate
CID 134251653
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate
CID 90764900
[3-(9,10-dihydroxydecanoyloxy)-2-heptadecanoyloxypropyl] 9,10-dihydroxyoctadecanoate
CID 118408449
hexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid
CID 174464487

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate?
The IUPAC name of [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate (CID 158014556) is [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate.
What is the SMILES notation for [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate?
The canonical SMILES for [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate is CCCCCCCCC(O)C(O)CCCCCCCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.CCCCCCCCC(O)C(O)CCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate?
The InChIKey is FFHKVKSTKOGXNE-NRVRYCDMSA-N. The full InChI is InChI=1S/2C24H48O9/c2*1-2-3-4-5-7-10-13-18(26)19(27)14-11-8-6-9-12-15-22(30)33-17-21(29)24(32)23(31)20(28)16-25/h2*18-21,23-29,31-32H,2-17H2,1H3/t18?,19?,20-,21+,23+,24+;18?,19?,20-,21+,23-,24-/m01/s1.
What are the key properties of [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate?
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate has a molecular weight of 961.28 g/mol, XLogP of 2.34, 44 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate is sourced from PubChem (CID 158014556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).