(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecoxy)propoxy]oxane-2-carboxylic acid

C24H46O9 — CID 139589420

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecoxy)propoxy]oxane-2-carboxylic acid
SMILESCC(C)CCCCCCCCCCCCOC[C@@H](O)CO[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H46O9/c1-17(2)13-11-9-7-5-3-4-6-8-10-12-14-31-15-18(25)16-32-24-21(28)19(26)20(27)22(33-24)23(29)30/h17-22,24-28H,3-16H2,1-2H3,(H,29,30)/t18-,19+,20+,21-,22+,24+/m1/s1
InChIKeyMZLBDHUQJGACEY-SSIYGWBGSA-N
MW478.62 g/mol
LogP2.22
Rot. Bonds19

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecoxy)propoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecoxy)propoxy]oxane-2-carboxylic acid (PubChem CID 139589420) has the molecular formula C24H46O9 and a molecular weight of 478.62 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecoxy)propoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecoxy)propoxy]oxane-2-carboxylic acid
PubChem CID139589420
Molecular FormulaC24H46O9
Molecular Weight478.62 g/mol
Exact Mass478.31
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecoxy)propoxy]oxane-2-carboxylic acid
SMILESCC(C)CCCCCCCCCCCCOC[C@@H](O)CO[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H46O9/c1-17(2)13-11-9-7-5-3-4-6-8-10-12-14-31-15-18(25)16-32-24-21(28)19(26)20(27)22(33-24)23(29)30/h17-22,24-28H,3-16H2,1-2H3,(H,29,30)/t18-,19+,20+,21-,22+,24+/m1/s1
InChIKeyMZLBDHUQJGACEY-SSIYGWBGSA-N
XLogP2.22
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 52.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecoxy)propoxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecoxy)propoxy]oxane-2-carboxylic acid (CID 139589420) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecoxy)propoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecoxy)propoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecoxy)propoxy]oxane-2-carboxylic acid is CC(C)CCCCCCCCCCCCOC[C@@H](O)CO[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecoxy)propoxy]oxane-2-carboxylic acid?
The InChIKey is MZLBDHUQJGACEY-SSIYGWBGSA-N. The full InChI is InChI=1S/C24H46O9/c1-17(2)13-11-9-7-5-3-4-6-8-10-12-14-31-15-18(25)16-32-24-21(28)19(26)20(27)22(33-24)23(29)30/h17-22,24-28H,3-16H2,1-2H3,(H,29,30)/t18-,19+,20+,21-,22+,24+/m1/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecoxy)propoxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecoxy)propoxy]oxane-2-carboxylic acid has a molecular weight of 478.62 g/mol, XLogP of 2.22, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecoxy)propoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 139589420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).