(2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid

C33H56O14 — CID 139583885

IUPAC(2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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](O[C@@H]3O[C@@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1C(=O)O
InChIInChI=1S/C33H56O14/c1-18(15-13-11-9-7-5-4-6-8-10-12-14-16-21-23(30(40)41)19(2)31(42)45-21)43-32-28(39)26(37)29(22(17-34)46-32)47-33-27(38)25(36)24(35)20(3)44-33/h18,20-29,32-39H,2,4-17H2,1,3H3,(H,40,41)/t18-,20-,21-,22+,23+,24+,25-,26+,27+,28+,29+,32+,33-/m0/s1
InChIKeyVGNGBLBEXDRALB-HMWKTENQSA-N
MW676.80 g/mol
LogP1.30
Rot. Bonds20

About (2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid

(2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid (PubChem CID 139583885) has the molecular formula C33H56O14 and a molecular weight of 676.80 g/mol. Its IUPAC name is (2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid
PubChem CID139583885
Molecular FormulaC33H56O14
Molecular Weight676.80 g/mol
Exact Mass676.37
IUPAC Name(2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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](O[C@@H]3O[C@@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1C(=O)O
InChIInChI=1S/C33H56O14/c1-18(15-13-11-9-7-5-4-6-8-10-12-14-16-21-23(30(40)41)19(2)31(42)45-21)43-32-28(39)26(37)29(22(17-34)46-32)47-33-27(38)25(36)24(35)20(3)44-33/h18,20-29,32-39H,2,4-17H2,1,3H3,(H,40,41)/t18-,20-,21-,22+,23+,24+,25-,26+,27+,28+,29+,32+,33-/m0/s1
InChIKeyVGNGBLBEXDRALB-HMWKTENQSA-N
XLogP1.30
TPSA221.90 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.80
LogP ≤ 51.30
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'}

Analyze (2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid?
The IUPAC name of (2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid (CID 139583885) is (2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for (2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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](O[C@@H]3O[C@@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid?
The InChIKey is VGNGBLBEXDRALB-HMWKTENQSA-N. The full InChI is InChI=1S/C33H56O14/c1-18(15-13-11-9-7-5-4-6-8-10-12-14-16-21-23(30(40)41)19(2)31(42)45-21)43-32-28(39)26(37)29(22(17-34)46-32)47-33-27(38)25(36)24(35)20(3)44-33/h18,20-29,32-39H,2,4-17H2,1,3H3,(H,40,41)/t18-,20-,21-,22+,23+,24+,25-,26+,27+,28+,29+,32+,33-/m0/s1.
What are the key properties of (2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid?
(2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid has a molecular weight of 676.80 g/mol, XLogP of 1.30, 20 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(14S)-14-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 139583885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).