(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[2-(2-undecoxyethoxy)ethoxy]oxane-3,4,5-triol

C27H52O13 — CID 90791680

IUPAC(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[2-(2-undecoxyethoxy)ethoxy]oxane-3,4,5-triol
SMILESCCCCCCCCCCCOCCOCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H52O13/c1-2-3-4-5-6-7-8-9-10-11-36-12-13-37-14-15-38-26-27(35,24(34)21(31)19(17-29)40-26)25-23(33)22(32)20(30)18(16-28)39-25/h18-26,28-35H,2-17H2,1H3/t18-,19-,20+,21-,22+,23-,24+,25-,26+,27+/m1/s1
InChIKeyCXDUHRZVMQQBIH-GXPQYZIRSA-N
MW584.70 g/mol
LogP-1.42
Rot. Bonds20

About (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[2-(2-undecoxyethoxy)ethoxy]oxane-3,4,5-triol

(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[2-(2-undecoxyethoxy)ethoxy]oxane-3,4,5-triol (PubChem CID 90791680) has the molecular formula C27H52O13 and a molecular weight of 584.70 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[2-(2-undecoxyethoxy)ethoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[2-(2-undecoxyethoxy)ethoxy]oxane-3,4,5-triol
PubChem CID90791680
Molecular FormulaC27H52O13
Molecular Weight584.70 g/mol
Exact Mass584.34
IUPAC Name(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[2-(2-undecoxyethoxy)ethoxy]oxane-3,4,5-triol
SMILESCCCCCCCCCCCOCCOCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H52O13/c1-2-3-4-5-6-7-8-9-10-11-36-12-13-37-14-15-38-26-27(35,24(34)21(31)19(17-29)40-26)25-23(33)22(32)20(30)18(16-28)39-25/h18-26,28-35H,2-17H2,1H3/t18-,19-,20+,21-,22+,23-,24+,25-,26+,27+/m1/s1
InChIKeyCXDUHRZVMQQBIH-GXPQYZIRSA-N
XLogP-1.42
TPSA207.99 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.70
LogP ≤ 5-1.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[2-(2-undecoxyethoxy)ethoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-octoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 57141138
(3S,4S,5S,6R)-2-heptoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-sulfonic acid
CID 174509810
(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
(2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol
CID 22213643
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;1-octoxyoctane
CID 67878139
(3S,4S,5S,6R)-2-dodecylperoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 87470475
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(2R,3S,4S,5S,6S)-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
CID 70500752
2-decoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 77183328
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 54350959

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[2-(2-undecoxyethoxy)ethoxy]oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[2-(2-undecoxyethoxy)ethoxy]oxane-3,4,5-triol (CID 90791680) is (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[2-(2-undecoxyethoxy)ethoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[2-(2-undecoxyethoxy)ethoxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[2-(2-undecoxyethoxy)ethoxy]oxane-3,4,5-triol is CCCCCCCCCCCOCCOCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[2-(2-undecoxyethoxy)ethoxy]oxane-3,4,5-triol?
The InChIKey is CXDUHRZVMQQBIH-GXPQYZIRSA-N. The full InChI is InChI=1S/C27H52O13/c1-2-3-4-5-6-7-8-9-10-11-36-12-13-37-14-15-38-26-27(35,24(34)21(31)19(17-29)40-26)25-23(33)22(32)20(30)18(16-28)39-25/h18-26,28-35H,2-17H2,1H3/t18-,19-,20+,21-,22+,23-,24+,25-,26+,27+/m1/s1.
What are the key properties of (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[2-(2-undecoxyethoxy)ethoxy]oxane-3,4,5-triol?
(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[2-(2-undecoxyethoxy)ethoxy]oxane-3,4,5-triol has a molecular weight of 584.70 g/mol, XLogP of -1.42, 20 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[2-(2-undecoxyethoxy)ethoxy]oxane-3,4,5-triol is sourced from PubChem (CID 90791680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).