hexadecanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyicosanoate

C36H70O8 — CID 139641071

IUPAChexadecanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyicosanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C36H70O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(38)44-36(43)35(42)34(41)33(40)32(39)30(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30,32-35,37,39-42H,3-29H2,1-2H3/t30?,32-,33-,34+,35-/m1/s1
InChIKeyWYUJEPBNBZGIQU-NNSQXTDGSA-N
MW630.95 g/mol
LogP7.43
Rot. Bonds32

About hexadecanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyicosanoate

hexadecanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyicosanoate (PubChem CID 139641071) has the molecular formula C36H70O8 and a molecular weight of 630.95 g/mol. Its IUPAC name is hexadecanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyicosanoate.

Molecular Properties

Compound Namehexadecanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyicosanoate
PubChem CID139641071
Molecular FormulaC36H70O8
Molecular Weight630.95 g/mol
Exact Mass630.51
IUPAC Namehexadecanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyicosanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C36H70O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(38)44-36(43)35(42)34(41)33(40)32(39)30(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30,32-35,37,39-42H,3-29H2,1-2H3/t30?,32-,33-,34+,35-/m1/s1
InChIKeyWYUJEPBNBZGIQU-NNSQXTDGSA-N
XLogP7.43
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.95
LogP ≤ 57.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze hexadecanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyicosanoate with MolForge

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Related Compounds

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
3,4,5,6,7-pentahydroxytricosan-2-one
CID 174361603
tetradecanoyl 2-hexyldecanoate
CID 175257900
heptanoyl 2-octyldodecanoate
CID 135235632
2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate
CID 87065698
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexyl-3-hydroxydecanoate
CID 87771097
10-hydroxyhexadecanoyl 12-hydroxydocosanoate
CID 174632216
dodecanoyl 12-hydroxyoctadecanoate
CID 88699901
decanoyl 7-hydroxyoctacosanoate
CID 91199944
hexadecanoyl 9-hydroxyheptadecanoate
CID 150036681
15-hydroxyoctacosan-14-yl docosanoate
CID 150070052

Frequently Asked Questions

What is the IUPAC name of hexadecanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyicosanoate?
The IUPAC name of hexadecanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyicosanoate (CID 139641071) is hexadecanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyicosanoate.
What is the SMILES notation for hexadecanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyicosanoate?
The canonical SMILES for hexadecanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyicosanoate is CCCCCCCCCCCCCCCC(=O)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)CCCCCCCCCCCCCC.
What is the InChIKey of hexadecanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyicosanoate?
The InChIKey is WYUJEPBNBZGIQU-NNSQXTDGSA-N. The full InChI is InChI=1S/C36H70O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(38)44-36(43)35(42)34(41)33(40)32(39)30(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30,32-35,37,39-42H,3-29H2,1-2H3/t30?,32-,33-,34+,35-/m1/s1.
What are the key properties of hexadecanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyicosanoate?
hexadecanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyicosanoate has a molecular weight of 630.95 g/mol, XLogP of 7.43, 32 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyicosanoate is sourced from PubChem (CID 139641071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).