[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methyl-5-oxo-2-[14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate

C33H58O15 — CID 162980197

IUPAC[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methyl-5-oxo-2-[14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate
SMILESCC(CCCCCCCCCCCCCC1OC(=O)C(C)C1C(=O)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C33H58O15/c1-18(44-32-28(40)26(38)24(36)21(16-34)46-32)14-12-10-8-6-4-3-5-7-9-11-13-15-20-23(19(2)30(42)45-20)31(43)48-33-29(41)27(39)25(37)22(17-35)47-33/h18-29,32-41H,3-17H2,1-2H3
InChIKeyRJAHGHJUHVHAQR-UHFFFAOYSA-N
MW694.81 g/mol
LogP-0.22
Rot. Bonds20

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methyl-5-oxo-2-[14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methyl-5-oxo-2-[14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate (PubChem CID 162980197) has the molecular formula C33H58O15 and a molecular weight of 694.81 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methyl-5-oxo-2-[14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methyl-5-oxo-2-[14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate
PubChem CID162980197
Molecular FormulaC33H58O15
Molecular Weight694.81 g/mol
Exact Mass694.38
IUPAC Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methyl-5-oxo-2-[14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate
SMILESCC(CCCCCCCCCCCCCC1OC(=O)C(C)C1C(=O)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C33H58O15/c1-18(44-32-28(40)26(38)24(36)21(16-34)46-32)14-12-10-8-6-4-3-5-7-9-11-13-15-20-23(19(2)30(42)45-20)31(43)48-33-29(41)27(39)25(37)22(17-35)47-33/h18-29,32-41H,3-17H2,1-2H3
InChIKeyRJAHGHJUHVHAQR-UHFFFAOYSA-N
XLogP-0.22
TPSA242.13 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.81
LogP ≤ 5-0.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methyl-5-oxo-2-[14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate with MolForge

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Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-nonan-2-yloxyoxane-3,4,5-triol
CID 20813434
(3R,4S,5S,6R)-2-decan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54138308
(5S)-2-decan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70889384
methyl (3R,15S,21S)-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-21-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosanoate
CID 124904997
(2R,5S)-2-[(3S,6R)-6-[(2R)-dodecan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70889378
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S)-dodecan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46191465
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102024646
(2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 135130488
(3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol
CID 163764243
2-[(1R,2R)-3-oxo-2-[(4R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]cyclopentyl]acetic acid
CID 162940427
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 102024645
(2R,3R,5S)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163580885

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methyl-5-oxo-2-[14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate?
The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methyl-5-oxo-2-[14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate (CID 162980197) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methyl-5-oxo-2-[14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methyl-5-oxo-2-[14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate?
The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methyl-5-oxo-2-[14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate is CC(CCCCCCCCCCCCCC1OC(=O)C(C)C1C(=O)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methyl-5-oxo-2-[14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate?
The InChIKey is RJAHGHJUHVHAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O15/c1-18(44-32-28(40)26(38)24(36)21(16-34)46-32)14-12-10-8-6-4-3-5-7-9-11-13-15-20-23(19(2)30(42)45-20)31(43)48-33-29(41)27(39)25(37)22(17-35)47-33/h18-29,32-41H,3-17H2,1-2H3.
What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methyl-5-oxo-2-[14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate?
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methyl-5-oxo-2-[14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate has a molecular weight of 694.81 g/mol, XLogP of -0.22, 20 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methyl-5-oxo-2-[14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate is sourced from PubChem (CID 162980197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).