(3R,4R,5R)-3-[(2R)-9-[(2R,5S)-5-[(1S,4S)-1,4-dihydroxy-4-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-3,4-dihydroxy-5-methyloxolan-2-one

C37H68O10 — CID 46876833

IUPAC(3R,4R,5R)-3-[(2R)-9-[(2R,5S)-5-[(1S,4S)-1,4-dihydroxy-4-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-3,4-dihydroxy-5-methyloxolan-2-one
SMILESCCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H](O)CC[C@H](O)[C@@H]2CC[C@@H](CCCCCCC[C@@H](O)C[C@]3(O)C(=O)O[C@H](C)[C@H]3O)O2)O1
InChIInChI=1S/C37H68O10/c1-3-4-5-6-7-8-12-15-18-29(39)33-23-24-34(47-33)31(41)21-20-30(40)32-22-19-28(46-32)17-14-11-9-10-13-16-27(38)25-37(44)35(42)26(2)45-36(37)43/h26-35,38-42,44H,3-25H2,1-2H3/t26-,27-,28-,29-,30+,31+,32+,33+,34+,35-,37-/m1/s1
InChIKeyOHJZOTNXFNMAJF-HBKGSMMCSA-N
MW672.94 g/mol
LogP4.99
Rot. Bonds25

About (3R,4R,5R)-3-[(2R)-9-[(2R,5S)-5-[(1S,4S)-1,4-dihydroxy-4-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-3,4-dihydroxy-5-methyloxolan-2-one

(3R,4R,5R)-3-[(2R)-9-[(2R,5S)-5-[(1S,4S)-1,4-dihydroxy-4-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-3,4-dihydroxy-5-methyloxolan-2-one (PubChem CID 46876833) has the molecular formula C37H68O10 and a molecular weight of 672.94 g/mol. Its IUPAC name is (3R,4R,5R)-3-[(2R)-9-[(2R,5S)-5-[(1S,4S)-1,4-dihydroxy-4-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-3,4-dihydroxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5R)-3-[(2R)-9-[(2R,5S)-5-[(1S,4S)-1,4-dihydroxy-4-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-3,4-dihydroxy-5-methyloxolan-2-one
PubChem CID46876833
Molecular FormulaC37H68O10
Molecular Weight672.94 g/mol
Exact Mass672.48
IUPAC Name(3R,4R,5R)-3-[(2R)-9-[(2R,5S)-5-[(1S,4S)-1,4-dihydroxy-4-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-3,4-dihydroxy-5-methyloxolan-2-one
SMILESCCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H](O)CC[C@H](O)[C@@H]2CC[C@@H](CCCCCCC[C@@H](O)C[C@]3(O)C(=O)O[C@H](C)[C@H]3O)O2)O1
InChIInChI=1S/C37H68O10/c1-3-4-5-6-7-8-12-15-18-29(39)33-23-24-34(47-33)31(41)21-20-30(40)32-22-19-28(46-32)17-14-11-9-10-13-16-27(38)25-37(44)35(42)26(2)45-36(37)43/h26-35,38-42,44H,3-25H2,1-2H3/t26-,27-,28-,29-,30+,31+,32+,33+,34+,35-,37-/m1/s1
InChIKeyOHJZOTNXFNMAJF-HBKGSMMCSA-N
XLogP4.99
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.94
LogP ≤ 54.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R,4R,5R)-3-[(2R)-9-[(2R,5S)-5-[(1S,4S)-1,4-dihydroxy-4-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-3,4-dihydroxy-5-methyloxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3-[(2R)-9-[(2R,5S)-5-[(1S,4S)-1,4-dihydroxy-4-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-3,4-dihydroxy-5-methyloxolan-2-one?
The IUPAC name of (3R,4R,5R)-3-[(2R)-9-[(2R,5S)-5-[(1S,4S)-1,4-dihydroxy-4-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-3,4-dihydroxy-5-methyloxolan-2-one (CID 46876833) is (3R,4R,5R)-3-[(2R)-9-[(2R,5S)-5-[(1S,4S)-1,4-dihydroxy-4-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-3,4-dihydroxy-5-methyloxolan-2-one.
What is the SMILES notation for (3R,4R,5R)-3-[(2R)-9-[(2R,5S)-5-[(1S,4S)-1,4-dihydroxy-4-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-3,4-dihydroxy-5-methyloxolan-2-one?
The canonical SMILES for (3R,4R,5R)-3-[(2R)-9-[(2R,5S)-5-[(1S,4S)-1,4-dihydroxy-4-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-3,4-dihydroxy-5-methyloxolan-2-one is CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H](O)CC[C@H](O)[C@@H]2CC[C@@H](CCCCCCC[C@@H](O)C[C@]3(O)C(=O)O[C@H](C)[C@H]3O)O2)O1.
What is the InChIKey of (3R,4R,5R)-3-[(2R)-9-[(2R,5S)-5-[(1S,4S)-1,4-dihydroxy-4-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-3,4-dihydroxy-5-methyloxolan-2-one?
The InChIKey is OHJZOTNXFNMAJF-HBKGSMMCSA-N. The full InChI is InChI=1S/C37H68O10/c1-3-4-5-6-7-8-12-15-18-29(39)33-23-24-34(47-33)31(41)21-20-30(40)32-22-19-28(46-32)17-14-11-9-10-13-16-27(38)25-37(44)35(42)26(2)45-36(37)43/h26-35,38-42,44H,3-25H2,1-2H3/t26-,27-,28-,29-,30+,31+,32+,33+,34+,35-,37-/m1/s1.
What are the key properties of (3R,4R,5R)-3-[(2R)-9-[(2R,5S)-5-[(1S,4S)-1,4-dihydroxy-4-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-3,4-dihydroxy-5-methyloxolan-2-one?
(3R,4R,5R)-3-[(2R)-9-[(2R,5S)-5-[(1S,4S)-1,4-dihydroxy-4-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-3,4-dihydroxy-5-methyloxolan-2-one has a molecular weight of 672.94 g/mol, XLogP of 4.99, 25 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3-[(2R)-9-[(2R,5S)-5-[(1S,4S)-1,4-dihydroxy-4-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-3,4-dihydroxy-5-methyloxolan-2-one is sourced from PubChem (CID 46876833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).