(2R,3R,4S,5R)-2-[11-ethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]octadecyl]oxane-2,3,4,5-tetrol

C30H58O9 — CID 70482183

IUPAC(2R,3R,4S,5R)-2-[11-ethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]octadecyl]oxane-2,3,4,5-tetrol
SMILESCCCCCCCC(CC)CCCCCCCC(CC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C30H58O9/c1-3-5-6-8-11-14-21(4-2)15-12-9-7-10-13-16-22(28-27(35)25(33)23(31)19-38-28)17-18-30(37)29(36)26(34)24(32)20-39-30/h21-29,31-37H,3-20H2,1-2H3/t21?,22?,23-,24-,25+,26+,27-,28+,29-,30-/m1/s1
InChIKeyUQBJEAQMERXSEG-HEBHYERPSA-N
MW562.79 g/mol
LogP2.78
Rot. Bonds19

About (2R,3R,4S,5R)-2-[11-ethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]octadecyl]oxane-2,3,4,5-tetrol

(2R,3R,4S,5R)-2-[11-ethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]octadecyl]oxane-2,3,4,5-tetrol (PubChem CID 70482183) has the molecular formula C30H58O9 and a molecular weight of 562.79 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[11-ethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]octadecyl]oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[11-ethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]octadecyl]oxane-2,3,4,5-tetrol
PubChem CID70482183
Molecular FormulaC30H58O9
Molecular Weight562.79 g/mol
Exact Mass562.41
IUPAC Name(2R,3R,4S,5R)-2-[11-ethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]octadecyl]oxane-2,3,4,5-tetrol
SMILESCCCCCCCC(CC)CCCCCCCC(CC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C30H58O9/c1-3-5-6-8-11-14-21(4-2)15-12-9-7-10-13-16-22(28-27(35)25(33)23(31)19-38-28)17-18-30(37)29(36)26(34)24(32)20-39-30/h21-29,31-37H,3-20H2,1-2H3/t21?,22?,23-,24-,25+,26+,27-,28+,29-,30-/m1/s1
InChIKeyUQBJEAQMERXSEG-HEBHYERPSA-N
XLogP2.78
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.79
LogP ≤ 52.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-[11-ethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]octadecyl]oxane-2,3,4,5-tetrol with MolForge

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Related Compounds

(2S,3R,4S,5R)-2-nonadecan-3-yloxane-3,4,5-triol
CID 70483177
(2R,3R,4S,5R)-2-pentyloxane-2,3,4,5-tetrol
CID 70508111
(3R,4S,5R)-2-docosan-2-yloxane-3,4,5-triol
CID 70482325
(3R,4S,5R)-2-hexadecan-2-yloxane-3,4,5-triol
CID 70482565
(2S,3R,4S,5R)-2-hexan-3-yloxane-3,4,5-triol
CID 70483403
(2S,3R,4S,5R)-2-(hexoxymethyl)oxane-2,3,4,5-tetrol
CID 57069557
(2R,3R,4R,5R)-2-ethyloxane-2,3,4,5-tetrol
CID 118332812
(2R,3R,4S,5R)-2-(2-dodecylhexadecoxy)oxane-3,4,5-triol
CID 171369914
(2R,4R,5R)-2-(2-decyltetradecoxy)oxane-3,4,5-triol
CID 172641905
2-(1-hydroxy-2-octan-2-yloxyethyl)oxolane-3,4-diol
CID 129073600
12-ethylhentriacontane
CID 91805956
15-ethyltetratriacontane
CID 23358557

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[11-ethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]octadecyl]oxane-2,3,4,5-tetrol?
The IUPAC name of (2R,3R,4S,5R)-2-[11-ethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]octadecyl]oxane-2,3,4,5-tetrol (CID 70482183) is (2R,3R,4S,5R)-2-[11-ethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]octadecyl]oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[11-ethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]octadecyl]oxane-2,3,4,5-tetrol?
The canonical SMILES for (2R,3R,4S,5R)-2-[11-ethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]octadecyl]oxane-2,3,4,5-tetrol is CCCCCCCC(CC)CCCCCCCC(CC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[11-ethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]octadecyl]oxane-2,3,4,5-tetrol?
The InChIKey is UQBJEAQMERXSEG-HEBHYERPSA-N. The full InChI is InChI=1S/C30H58O9/c1-3-5-6-8-11-14-21(4-2)15-12-9-7-10-13-16-22(28-27(35)25(33)23(31)19-38-28)17-18-30(37)29(36)26(34)24(32)20-39-30/h21-29,31-37H,3-20H2,1-2H3/t21?,22?,23-,24-,25+,26+,27-,28+,29-,30-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[11-ethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]octadecyl]oxane-2,3,4,5-tetrol?
(2R,3R,4S,5R)-2-[11-ethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]octadecyl]oxane-2,3,4,5-tetrol has a molecular weight of 562.79 g/mol, XLogP of 2.78, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[11-ethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]octadecyl]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 70482183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).