[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2,2,3-trihydroxyoctadecanoate

C24H48O10 — CID 87654114

IUPAC[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2,2,3-trihydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCC(O)C(O)(O)C(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C24H48O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(28)24(32,33)23(31)34-17-19(27)22(30)21(29)18(26)16-25/h18-22,25-30,32-33H,2-17H2,1H3/t18-,19+,20?,21-,22-/m1/s1
InChIKeyXPKYLAHKFQDUTB-HKCXDJLESA-N
MW496.64 g/mol
LogP0.49
Rot. Bonds22

About [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2,2,3-trihydroxyoctadecanoate

[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2,2,3-trihydroxyoctadecanoate (PubChem CID 87654114) has the molecular formula C24H48O10 and a molecular weight of 496.64 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2,2,3-trihydroxyoctadecanoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2,2,3-trihydroxyoctadecanoate
PubChem CID87654114
Molecular FormulaC24H48O10
Molecular Weight496.64 g/mol
Exact Mass496.32
IUPAC Name[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2,2,3-trihydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCC(O)C(O)(O)C(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C24H48O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(28)24(32,33)23(31)34-17-19(27)22(30)21(29)18(26)16-25/h18-22,25-30,32-33H,2-17H2,1H3/t18-,19+,20?,21-,22-/m1/s1
InChIKeyXPKYLAHKFQDUTB-HKCXDJLESA-N
XLogP0.49
TPSA188.14 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 50.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2,2,3-trihydroxyoctadecanoate with MolForge

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Related Compounds

[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
CID 71547441
[(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
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
(2S,3R,4R,5R)-nonadecane-1,2,3,4,5-pentol
CID 135030850
oxirane;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] octadecanoate
CID 22807269
ethane-1,2-diol;2,2,3-trihydroxyoctadecanoic acid
CID 170434549
hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528
2,3-dihydroxypropanoyl 2,3-dihydroxy-2-(hydroxymethyl)octadecanoate
CID 139806240

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2,2,3-trihydroxyoctadecanoate?
The IUPAC name of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2,2,3-trihydroxyoctadecanoate (CID 87654114) is [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2,2,3-trihydroxyoctadecanoate.
What is the SMILES notation for [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2,2,3-trihydroxyoctadecanoate?
The canonical SMILES for [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2,2,3-trihydroxyoctadecanoate is CCCCCCCCCCCCCCCC(O)C(O)(O)C(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2,2,3-trihydroxyoctadecanoate?
The InChIKey is XPKYLAHKFQDUTB-HKCXDJLESA-N. The full InChI is InChI=1S/C24H48O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(28)24(32,33)23(31)34-17-19(27)22(30)21(29)18(26)16-25/h18-22,25-30,32-33H,2-17H2,1H3/t18-,19+,20?,21-,22-/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2,2,3-trihydroxyoctadecanoate?
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2,2,3-trihydroxyoctadecanoate has a molecular weight of 496.64 g/mol, XLogP of 0.49, 22 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2,2,3-trihydroxyoctadecanoate is sourced from PubChem (CID 87654114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).