(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecoxy)propoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

C30H56O14 — CID 139589419

IUPAC(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecoxy)propoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILESCC(C)CCCCCCCCCCCCOC[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/C30H56O14/c1-18(2)13-11-9-7-5-3-4-6-8-10-12-14-40-16-19(32)17-41-29-25(37)23(35)26(27(44-29)28(38)39)43-30-24(36)22(34)21(33)20(15-31)42-30/h18-27,29-37H,3-17H2,1-2H3,(H,38,39)/t19-,20-,21-,22+,23-,24-,25-,26+,27+,29+,30-/m1/s1
InChIKeyNCUNERZXIWISND-LCSVYKMSSA-N
MW640.76 g/mol
LogP0.04
Rot. Bonds22

About (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecoxy)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-(13-methyltetradecoxy)propoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 139589419) has the molecular formula C30H56O14 and a molecular weight of 640.76 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecoxy)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-(13-methyltetradecoxy)propoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID139589419
Molecular FormulaC30H56O14
Molecular Weight640.76 g/mol
Exact Mass640.37
IUPAC Name(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecoxy)propoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILESCC(C)CCCCCCCCCCCCOC[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/C30H56O14/c1-18(2)13-11-9-7-5-3-4-6-8-10-12-14-40-16-19(32)17-41-29-25(37)23(35)26(27(44-29)28(38)39)43-30-24(36)22(34)21(33)20(15-31)42-30/h18-27,29-37H,3-17H2,1-2H3,(H,38,39)/t19-,20-,21-,22+,23-,24-,25-,26+,27+,29+,30-/m1/s1
InChIKeyNCUNERZXIWISND-LCSVYKMSSA-N
XLogP0.04
TPSA225.06 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.76
LogP ≤ 50.04
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-(13-methyltetradecoxy)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-(13-methyltetradecoxy)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-(13-methyltetradecoxy)propoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 139589419) is (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecoxy)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-(13-methyltetradecoxy)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-(13-methyltetradecoxy)propoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is CC(C)CCCCCCCCCCCCOC[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-(13-methyltetradecoxy)propoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
The InChIKey is NCUNERZXIWISND-LCSVYKMSSA-N. The full InChI is InChI=1S/C30H56O14/c1-18(2)13-11-9-7-5-3-4-6-8-10-12-14-40-16-19(32)17-41-29-25(37)23(35)26(27(44-29)28(38)39)43-30-24(36)22(34)21(33)20(15-31)42-30/h18-27,29-37H,3-17H2,1-2H3,(H,38,39)/t19-,20-,21-,22+,23-,24-,25-,26+,27+,29+,30-/m1/s1.
What are the key properties of (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecoxy)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-(13-methyltetradecoxy)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 640.76 g/mol, XLogP of 0.04, 22 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-(13-methyltetradecoxy)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 139589419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).