(2S,3S)-2-[(14R)-14-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid

C32H54O14 — CID 101047263

IUPAC(2S,3S)-2-[(14R)-14-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid
SMILESC=C1C(=O)O[C@@H](CCCCCCCCCCCCC[C@@H](C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1C(=O)O
InChIInChI=1S/C32H54O14/c1-19(44-30-26(36)25(35)24(34)22(46-30)16-42-31-27(37)32(41,17-33)18-43-31)14-12-10-8-6-4-3-5-7-9-11-13-15-21-23(28(38)39)20(2)29(40)45-21/h19,21-27,30-31,33-37,41H,2-18H2,1H3,(H,38,39)/t19-,21+,22-,23+,24-,25+,26-,27+,30-,31-,32-/m1/s1
InChIKeyUENXOCGEZOWPES-BMIWMTNISA-N
MW662.77 g/mol
LogP0.91
Rot. Bonds21

About (2S,3S)-2-[(14R)-14-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid

(2S,3S)-2-[(14R)-14-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid (PubChem CID 101047263) has the molecular formula C32H54O14 and a molecular weight of 662.77 g/mol. Its IUPAC name is (2S,3S)-2-[(14R)-14-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(14R)-14-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid
PubChem CID101047263
Molecular FormulaC32H54O14
Molecular Weight662.77 g/mol
Exact Mass662.35
IUPAC Name(2S,3S)-2-[(14R)-14-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid
SMILESC=C1C(=O)O[C@@H](CCCCCCCCCCCCC[C@@H](C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1C(=O)O
InChIInChI=1S/C32H54O14/c1-19(44-30-26(36)25(35)24(34)22(46-30)16-42-31-27(37)32(41,17-33)18-43-31)14-12-10-8-6-4-3-5-7-9-11-13-15-21-23(28(38)39)20(2)29(40)45-21/h19,21-27,30-31,33-37,41H,2-18H2,1H3,(H,38,39)/t19-,21+,22-,23+,24-,25+,26-,27+,30-,31-,32-/m1/s1
InChIKeyUENXOCGEZOWPES-BMIWMTNISA-N
XLogP0.91
TPSA221.90 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.77
LogP ≤ 50.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(14R)-14-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-[(14R)-14-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid (CID 101047263) is (2S,3S)-2-[(14R)-14-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-[(14R)-14-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-[(14R)-14-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid is C=C1C(=O)O[C@@H](CCCCCCCCCCCCC[C@@H](C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1C(=O)O.
What is the InChIKey of (2S,3S)-2-[(14R)-14-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid?
The InChIKey is UENXOCGEZOWPES-BMIWMTNISA-N. The full InChI is InChI=1S/C32H54O14/c1-19(44-30-26(36)25(35)24(34)22(46-30)16-42-31-27(37)32(41,17-33)18-43-31)14-12-10-8-6-4-3-5-7-9-11-13-15-21-23(28(38)39)20(2)29(40)45-21/h19,21-27,30-31,33-37,41H,2-18H2,1H3,(H,38,39)/t19-,21+,22-,23+,24-,25+,26-,27+,30-,31-,32-/m1/s1.
What are the key properties of (2S,3S)-2-[(14R)-14-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid?
(2S,3S)-2-[(14R)-14-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid has a molecular weight of 662.77 g/mol, XLogP of 0.91, 21 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(14R)-14-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 101047263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).