[3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] icosanoate

C40H72O18 — CID 162881030

IUPAC[3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC1OC(CO)C(O)C1OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1O
InChIInChI=1S/C40H72O18/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(45)55-40-36(32(49)27(20-41)54-40)58-39-35(31(48)26(44)23-53-39)57-38-34(30(47)25(43)22-52-38)56-37-33(50)29(46)24(42)21-51-37/h24-27,29-44,46-50H,2-23H2,1H3
InChIKeyNLKLHTAUVJBBOQ-UHFFFAOYSA-N
MW841.00 g/mol
LogP0.40
Rot. Bonds26

About [3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] icosanoate

[3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] icosanoate (PubChem CID 162881030) has the molecular formula C40H72O18 and a molecular weight of 841.00 g/mol. Its IUPAC name is [3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] icosanoate.

Molecular Properties

Compound Name[3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] icosanoate
PubChem CID162881030
Molecular FormulaC40H72O18
Molecular Weight841.00 g/mol
Exact Mass840.47
IUPAC Name[3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC1OC(CO)C(O)C1OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1O
InChIInChI=1S/C40H72O18/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(45)55-40-36(32(49)27(20-41)54-40)58-39-35(31(48)26(44)23-53-39)57-38-34(30(47)25(43)22-52-38)56-37-33(50)29(46)24(42)21-51-37/h24-27,29-44,46-50H,2-23H2,1H3
InChIKeyNLKLHTAUVJBBOQ-UHFFFAOYSA-N
XLogP0.40
TPSA272.98 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.00
LogP ≤ 50.40
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] icosanoate
CID 163106521
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] octanoate
CID 71170053
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hexanoate
CID 164608558
[(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate
CID 11377187
N-[3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxypropyl]octanamide
CID 101447673
[(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate
CID 54277734
[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate
CID 67315112
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate
CID 74000395
[(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 141182457
[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-octadec-9-enoate
CID 25262459
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 140999708
[(2R,3R,4S,5R,6R)-4-dodecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl dodecanoate
CID 71599877

Frequently Asked Questions

What is the IUPAC name of [3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] icosanoate?
The IUPAC name of [3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] icosanoate (CID 162881030) is [3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] icosanoate.
What is the SMILES notation for [3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] icosanoate?
The canonical SMILES for [3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC1OC(CO)C(O)C1OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1O.
What is the InChIKey of [3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] icosanoate?
The InChIKey is NLKLHTAUVJBBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72O18/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(45)55-40-36(32(49)27(20-41)54-40)58-39-35(31(48)26(44)23-53-39)57-38-34(30(47)25(43)22-52-38)56-37-33(50)29(46)24(42)21-51-37/h24-27,29-44,46-50H,2-23H2,1H3.
What are the key properties of [3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] icosanoate?
[3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] icosanoate has a molecular weight of 841.00 g/mol, XLogP of 0.40, 26 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] icosanoate is sourced from PubChem (CID 162881030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).