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

C32H56O14 — CID 139587660

IUPAC[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4S)-4-methyl-5-oxo-2-[14-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]oxolane-3-carboxylate
SMILESCC(CCCCCCCCCCCCC[C@@H]1OC(=O)[C@@H](C)[C@H]1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C32H56O14/c1-18(43-31-27(38)24(35)20(34)17-42-31)14-12-10-8-6-4-3-5-7-9-11-13-15-21-23(19(2)29(40)44-21)30(41)46-32-28(39)26(37)25(36)22(16-33)45-32/h18-28,31-39H,3-17H2,1-2H3/t18?,19-,20+,21-,22+,23+,24-,25+,26-,27+,28+,31-,32-/m0/s1
InChIKeyGCOYHCZVIVYSAX-LUIFYOAISA-N
MW664.79 g/mol
LogP0.42
Rot. Bonds19

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

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4S)-4-methyl-5-oxo-2-[14-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]oxolane-3-carboxylate (PubChem CID 139587660) has the molecular formula C32H56O14 and a molecular weight of 664.79 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4S)-4-methyl-5-oxo-2-[14-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]oxolane-3-carboxylate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4S)-4-methyl-5-oxo-2-[14-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]oxolane-3-carboxylate
PubChem CID139587660
Molecular FormulaC32H56O14
Molecular Weight664.79 g/mol
Exact Mass664.37
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4S)-4-methyl-5-oxo-2-[14-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]oxolane-3-carboxylate
SMILESCC(CCCCCCCCCCCCC[C@@H]1OC(=O)[C@@H](C)[C@H]1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C32H56O14/c1-18(43-31-27(38)24(35)20(34)17-42-31)14-12-10-8-6-4-3-5-7-9-11-13-15-21-23(19(2)29(40)44-21)30(41)46-32-28(39)26(37)25(36)22(16-33)45-32/h18-28,31-39H,3-17H2,1-2H3/t18?,19-,20+,21-,22+,23+,24-,25+,26-,27+,28+,31-,32-/m0/s1
InChIKeyGCOYHCZVIVYSAX-LUIFYOAISA-N
XLogP0.42
TPSA221.90 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.79
LogP ≤ 50.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4S)-4-methyl-5-oxo-2-[14-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]oxolane-3-carboxylate?
The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4S)-4-methyl-5-oxo-2-[14-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]oxolane-3-carboxylate (CID 139587660) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4S)-4-methyl-5-oxo-2-[14-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]oxolane-3-carboxylate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4S)-4-methyl-5-oxo-2-[14-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]oxolane-3-carboxylate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4S)-4-methyl-5-oxo-2-[14-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]oxolane-3-carboxylate is CC(CCCCCCCCCCCCC[C@@H]1OC(=O)[C@@H](C)[C@H]1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4S)-4-methyl-5-oxo-2-[14-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]oxolane-3-carboxylate?
The InChIKey is GCOYHCZVIVYSAX-LUIFYOAISA-N. The full InChI is InChI=1S/C32H56O14/c1-18(43-31-27(38)24(35)20(34)17-42-31)14-12-10-8-6-4-3-5-7-9-11-13-15-21-23(19(2)29(40)44-21)30(41)46-32-28(39)26(37)25(36)22(16-33)45-32/h18-28,31-39H,3-17H2,1-2H3/t18?,19-,20+,21-,22+,23+,24-,25+,26-,27+,28+,31-,32-/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4S)-4-methyl-5-oxo-2-[14-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]oxolane-3-carboxylate?
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4S)-4-methyl-5-oxo-2-[14-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]oxolane-3-carboxylate has a molecular weight of 664.79 g/mol, XLogP of 0.42, 19 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4S)-4-methyl-5-oxo-2-[14-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]oxolane-3-carboxylate is sourced from PubChem (CID 139587660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).