(3R,4R,5S)-3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-3,4-dihydroxy-5-methyloxolan-2-one

C37H68O9 — CID 46876872

IUPAC(3R,4R,5S)-3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-3,4-dihydroxy-5-methyloxolan-2-one
SMILESCCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@@H](O)C[C@]3(O)C(=O)O[C@@H](C)[C@H]3O)O2)O1
InChIInChI=1S/C37H68O9/c1-3-4-5-6-7-11-14-17-20-29(39)31-22-24-33(45-31)34-25-23-32(46-34)30(40)21-18-15-12-9-8-10-13-16-19-28(38)26-37(43)35(41)27(2)44-36(37)42/h27-35,38-41,43H,3-26H2,1-2H3/t27-,28+,29-,30+,31+,32+,33-,34-,35+,37+/m0/s1
InChIKeySSGYQQLEDZKXBD-BCKGADQASA-N
MW656.94 g/mol
LogP6.02
Rot. Bonds25

About (3R,4R,5S)-3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-3,4-dihydroxy-5-methyloxolan-2-one

(3R,4R,5S)-3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-3,4-dihydroxy-5-methyloxolan-2-one (PubChem CID 46876872) has the molecular formula C37H68O9 and a molecular weight of 656.94 g/mol. Its IUPAC name is (3R,4R,5S)-3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-3,4-dihydroxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-3,4-dihydroxy-5-methyloxolan-2-one
PubChem CID46876872
Molecular FormulaC37H68O9
Molecular Weight656.94 g/mol
Exact Mass656.49
IUPAC Name(3R,4R,5S)-3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-3,4-dihydroxy-5-methyloxolan-2-one
SMILESCCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@@H](O)C[C@]3(O)C(=O)O[C@@H](C)[C@H]3O)O2)O1
InChIInChI=1S/C37H68O9/c1-3-4-5-6-7-11-14-17-20-29(39)31-22-24-33(45-31)34-25-23-32(46-34)30(40)21-18-15-12-9-8-10-13-16-19-28(38)26-37(43)35(41)27(2)44-36(37)42/h27-35,38-41,43H,3-26H2,1-2H3/t27-,28+,29-,30+,31+,32+,33-,34-,35+,37+/m0/s1
InChIKeySSGYQQLEDZKXBD-BCKGADQASA-N
XLogP6.02
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.94
LogP ≤ 56.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R,4R,5S)-3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-3,4-dihydroxy-5-methyloxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-3,4-dihydroxy-5-methyloxolan-2-one?
The IUPAC name of (3R,4R,5S)-3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-3,4-dihydroxy-5-methyloxolan-2-one (CID 46876872) is (3R,4R,5S)-3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-3,4-dihydroxy-5-methyloxolan-2-one.
What is the SMILES notation for (3R,4R,5S)-3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-3,4-dihydroxy-5-methyloxolan-2-one?
The canonical SMILES for (3R,4R,5S)-3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-3,4-dihydroxy-5-methyloxolan-2-one is CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCC[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,5S)-3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-3,4-dihydroxy-5-methyloxolan-2-one?
The InChIKey is SSGYQQLEDZKXBD-BCKGADQASA-N. The full InChI is InChI=1S/C37H68O9/c1-3-4-5-6-7-11-14-17-20-29(39)31-22-24-33(45-31)34-25-23-32(46-34)30(40)21-18-15-12-9-8-10-13-16-19-28(38)26-37(43)35(41)27(2)44-36(37)42/h27-35,38-41,43H,3-26H2,1-2H3/t27-,28+,29-,30+,31+,32+,33-,34-,35+,37+/m0/s1.
What are the key properties of (3R,4R,5S)-3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-3,4-dihydroxy-5-methyloxolan-2-one?
(3R,4R,5S)-3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-3,4-dihydroxy-5-methyloxolan-2-one has a molecular weight of 656.94 g/mol, XLogP of 6.02, 25 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-3,4-dihydroxy-5-methyloxolan-2-one is sourced from PubChem (CID 46876872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).