(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

C31H58O14 — CID 139589421

IUPAC(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILESCC(C)CCCCCCCCCCCCCOC[C@@H](O)CO[C@H]1O[C@H](C(=O)O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C31H58O14/c1-19(2)14-12-10-8-6-4-3-5-7-9-11-13-15-41-17-20(33)18-42-30-26(38)24(36)27(28(45-30)29(39)40)44-31-25(37)23(35)22(34)21(16-32)43-31/h19-28,30-38H,3-18H2,1-2H3,(H,39,40)/t20-,21-,22-,23+,24-,25-,26-,27+,28+,30+,31-/m1/s1
InChIKeyPWFIVZRFOXSAGL-TVHAUXECSA-N
MW654.79 g/mol
LogP0.43
Rot. Bonds23

About (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 139589421) has the molecular formula C31H58O14 and a molecular weight of 654.79 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID139589421
Molecular FormulaC31H58O14
Molecular Weight654.79 g/mol
Exact Mass654.38
IUPAC Name(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILESCC(C)CCCCCCCCCCCCCOC[C@@H](O)CO[C@H]1O[C@H](C(=O)O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C31H58O14/c1-19(2)14-12-10-8-6-4-3-5-7-9-11-13-15-41-17-20(33)18-42-30-26(38)24(36)27(28(45-30)29(39)40)44-31-25(37)23(35)22(34)21(16-32)43-31/h19-28,30-38H,3-18H2,1-2H3,(H,39,40)/t20-,21-,22-,23+,24-,25-,26-,27+,28+,30+,31-/m1/s1
InChIKeyPWFIVZRFOXSAGL-TVHAUXECSA-N
XLogP0.43
TPSA225.06 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.79
LogP ≤ 50.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 139589421) is (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is CC(C)CCCCCCCCCCCCCOC[C@@H](O)CO[C@H]1O[C@H](C(=O)O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
The InChIKey is PWFIVZRFOXSAGL-TVHAUXECSA-N. The full InChI is InChI=1S/C31H58O14/c1-19(2)14-12-10-8-6-4-3-5-7-9-11-13-15-41-17-20(33)18-42-30-26(38)24(36)27(28(45-30)29(39)40)44-31-25(37)23(35)22(34)21(16-32)43-31/h19-28,30-38H,3-18H2,1-2H3,(H,39,40)/t20-,21-,22-,23+,24-,25-,26-,27+,28+,30+,31-/m1/s1.
What are the key properties of (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 654.79 g/mol, XLogP of 0.43, 23 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 139589421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).