sodium 3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate

C27H51NaO15S — CID 165412081

IUPACsodium 3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate
SMILESCCCCCCCCCCCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](COCC(O)CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.[Na+]
InChIInChI=1S/C27H52O15S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-39-26-24(33)23(32)21(30)19(42-26)15-40-27-25(34)22(31)20(29)18(41-27)14-38-13-17(28)16-43(35,36)37;/h17-34H,2-16H2,1H3,(H,35,36,37);/q;+1/p-1/t17?,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+;/m1./s1
InChIKeyRMJHUKMBSJIZEU-UZWSNFEYSA-M
MW670.75 g/mol
LogP-4.52
Rot. Bonds21

About sodium 3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate

sodium 3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate (PubChem CID 165412081) has the molecular formula C27H51NaO15S and a molecular weight of 670.75 g/mol. Its IUPAC name is sodium 3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate
PubChem CID165412081
Molecular FormulaC27H51NaO15S
Molecular Weight670.75 g/mol
Exact Mass670.28
IUPAC Namesodium 3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate
SMILESCCCCCCCCCCCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](COCC(O)CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.[Na+]
InChIInChI=1S/C27H52O15S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-39-26-24(33)23(32)21(30)19(42-26)15-40-27-25(34)22(31)20(29)18(41-27)14-38-13-17(28)16-43(35,36)37;/h17-34H,2-16H2,1H3,(H,35,36,37);/q;+1/p-1/t17?,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+;/m1./s1
InChIKeyRMJHUKMBSJIZEU-UZWSNFEYSA-M
XLogP-4.52
TPSA244.96 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.75
LogP ≤ 5-4.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate with MolForge

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Related Compounds

sodium 3-[[(2R,3S,4S,5R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate
CID 135390957
[3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium chloride
CID 139033145
[3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium
CID 112500524
(2S,3S,4S,5R)-2-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-octoxyoxolan-2-yl]methoxy]-5-(methoxymethyl)oxolane-3,4-diol
CID 11165716
2-[(5-decoxy-3,4-dihydroxyoxolan-2-yl)methoxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 545993
2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-hexoxyoxane-3,4,5-triol
CID 131751182
(2R,3S,4S,5R,6S)-2-(2-hydroxyethoxymethyl)-6-octoxyoxane-3,4,5-triol
CID 66765447
[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methanesulfonic acid
CID 171369513
(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-(2-hexadecoxyethoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69103773
sodium [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-tetradecanoyloxypropoxy)oxan-2-yl]methanesulfonate
CID 87455318
(2S,3R,4S,5R,6R)-2-(3-decoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57201077
(2S,3R,4S,5R,6R)-2-(3-heptoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57001964

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate?
The IUPAC name of sodium 3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate (CID 165412081) is sodium 3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for sodium 3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate?
The canonical SMILES for sodium 3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate is CCCCCCCCCCCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](COCC(O)CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.[Na+].
What is the InChIKey of sodium 3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate?
The InChIKey is RMJHUKMBSJIZEU-UZWSNFEYSA-M. The full InChI is InChI=1S/C27H52O15S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-39-26-24(33)23(32)21(30)19(42-26)15-40-27-25(34)22(31)20(29)18(41-27)14-38-13-17(28)16-43(35,36)37;/h17-34H,2-16H2,1H3,(H,35,36,37);/q;+1/p-1/t17?,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+;/m1./s1.
What are the key properties of sodium 3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate?
sodium 3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate has a molecular weight of 670.75 g/mol, XLogP of -4.52, 21 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 165412081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).