[2-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptadecanoate

C43H82O10 — CID 133018115

IUPAC[2-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C43H82O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-37,40-44,47-49H,3-35H2,1-2H3
InChIKeyKEHOEDUMCPASBE-UHFFFAOYSA-N
MW759.12 g/mol
LogP9.00
Rot. Bonds37

About [2-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptadecanoate

[2-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptadecanoate (PubChem CID 133018115) has the molecular formula C43H82O10 and a molecular weight of 759.12 g/mol. Its IUPAC name is [2-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptadecanoate.

Molecular Properties

Compound Name[2-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptadecanoate
PubChem CID133018115
Molecular FormulaC43H82O10
Molecular Weight759.12 g/mol
Exact Mass758.59
IUPAC Name[2-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C43H82O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-37,40-44,47-49H,3-35H2,1-2H3
InChIKeyKEHOEDUMCPASBE-UHFFFAOYSA-N
XLogP9.00
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.12
LogP ≤ 59.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-undecanoyloxypropyl] hexadecanoate
CID 155488006
[1-hexanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonanoate
CID 138179413
[1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate
CID 133019260
[(2S)-2-octanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate
CID 134163613
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] pentadecanoate
CID 134722332
[(2S)-2-decanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] undecanoate
CID 155817576
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] pentacosanoate
CID 134729880
[(2R)-2-octadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate
CID 134760261
[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadecanoate
CID 10033158
[1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] heptadecanoate
CID 133017729
[(2R)-2-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptadecanoate
CID 134771957
[(2R)-2-hexadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate
CID 134732588

Frequently Asked Questions

What is the IUPAC name of [2-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptadecanoate?
The IUPAC name of [2-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptadecanoate (CID 133018115) is [2-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptadecanoate.
What is the SMILES notation for [2-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptadecanoate?
The canonical SMILES for [2-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptadecanoate is CCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of [2-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptadecanoate?
The InChIKey is KEHOEDUMCPASBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H82O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-37,40-44,47-49H,3-35H2,1-2H3.
What are the key properties of [2-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptadecanoate?
[2-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptadecanoate has a molecular weight of 759.12 g/mol, XLogP of 9.00, 37 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptadecanoate is sourced from PubChem (CID 133018115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).