(2S)-2-methyl-4-[(3R,8R,13R)-3,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one

C35H64O7 — CID 162927332

IUPAC(2S)-2-methyl-4-[(3R,8R,13R)-3,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCC[C@H](O)CCCC[C@@H](O)CCC2=C[C@H](C)OC2=O)O1
InChIInChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-12-20-31(38)33-24-25-34(42-33)32(39)21-16-15-18-29(36)17-13-14-19-30(37)23-22-28-26-27(2)41-35(28)40/h26-27,29-34,36-39H,3-25H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1
InChIKeyCXGJYQUHSPDSCC-CGWDHHCXSA-N
MW596.89 g/mol
LogP7.06
Rot. Bonds26

About (2S)-2-methyl-4-[(3R,8R,13R)-3,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one

(2S)-2-methyl-4-[(3R,8R,13R)-3,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one (PubChem CID 162927332) has the molecular formula C35H64O7 and a molecular weight of 596.89 g/mol. Its IUPAC name is (2S)-2-methyl-4-[(3R,8R,13R)-3,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-methyl-4-[(3R,8R,13R)-3,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
PubChem CID162927332
Molecular FormulaC35H64O7
Molecular Weight596.89 g/mol
Exact Mass596.47
IUPAC Name(2S)-2-methyl-4-[(3R,8R,13R)-3,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCC[C@H](O)CCCC[C@@H](O)CCC2=C[C@H](C)OC2=O)O1
InChIInChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-12-20-31(38)33-24-25-34(42-33)32(39)21-16-15-18-29(36)17-13-14-19-30(37)23-22-28-26-27(2)41-35(28)40/h26-27,29-34,36-39H,3-25H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1
InChIKeyCXGJYQUHSPDSCC-CGWDHHCXSA-N
XLogP7.06
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.89
LogP ≤ 57.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-methyl-4-[(3R,8R,13R)-3,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one with MolForge

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Related Compounds

(2R)-4-[(8R,13R)-8,13-dihydroxy-13-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 162966511
(2S)-4-[(3R,15R)-3,15-dihydroxy-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one
CID 10031846
(2S)-4-[(3R,12S)-3,12-dihydroxy-12-[(2R,5R)-5-[(2S,5S)-5-[(1S)-1-hydroxydodecyl]oxolan-2-yl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one
CID 57383967
(2S)-4-[(3S,13R)-3,13-dihydroxy-13-[(2R,5S)-5-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 97047000
(2R)-4-[(3S,13R)-13-[(2S,5R)-5-[(2R,5S)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-3,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one
CID 163012419
(2S)-4-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 101218919
(2S)-4-[(17S)-17-hydroxy-17-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2-methyl-2H-furan-5-one
CID 162880099
(2S)-2-methyl-4-[(2R)-2,8,15-trihydroxy-15-[(2R,5S)-5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one
CID 10794005
2-methyl-4-[(13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 10746508
(2S)-2-methyl-4-[(2R,8R,15R)-2,8,15-trihydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2H-furan-5-one
CID 44593342
(2S)-2-methyl-4-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 10698767
(2R)-2-methyl-4-[(2R,8S,15R)-2,8,15-trihydroxy-15-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2H-furan-5-one
CID 163010106

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[(3R,8R,13R)-3,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-methyl-4-[(3R,8R,13R)-3,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one (CID 162927332) is (2S)-2-methyl-4-[(3R,8R,13R)-3,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-methyl-4-[(3R,8R,13R)-3,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-methyl-4-[(3R,8R,13R)-3,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one is CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCC[C@H](O)CCCC[C@@H](O)CCC2=C[C@H](C)OC2=O)O1.
What is the InChIKey of (2S)-2-methyl-4-[(3R,8R,13R)-3,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
The InChIKey is CXGJYQUHSPDSCC-CGWDHHCXSA-N. The full InChI is InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-12-20-31(38)33-24-25-34(42-33)32(39)21-16-15-18-29(36)17-13-14-19-30(37)23-22-28-26-27(2)41-35(28)40/h26-27,29-34,36-39H,3-25H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1.
What are the key properties of (2S)-2-methyl-4-[(3R,8R,13R)-3,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
(2S)-2-methyl-4-[(3R,8R,13R)-3,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one has a molecular weight of 596.89 g/mol, XLogP of 7.06, 26 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[(3R,8R,13R)-3,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one is sourced from PubChem (CID 162927332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).