4-[(8S,9S,13S)-2,8,9,13-tetrahydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one

C34H62O8 — CID 10054279

IUPAC4-[(8S,9S,13S)-2,8,9,13-tetrahydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCC[C@H](O)[C@@H](O)CCCCCC(O)CC2=CCOC2=O)O1
InChIInChI=1S/C34H62O8/c1-2-3-4-5-6-7-8-9-10-13-18-30(38)32-21-22-33(42-32)31(39)20-15-19-29(37)28(36)17-14-11-12-16-27(35)25-26-23-24-41-34(26)40/h23,27-33,35-39H,2-22,24-25H2,1H3/t27?,28-,29-,30-,31-,32-,33-/m0/s1
InChIKeyLDLJSUNKPJKPRP-JLUCTCKOSA-N
MW598.86 g/mol
LogP5.64
Rot. Bonds26

About 4-[(8S,9S,13S)-2,8,9,13-tetrahydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one

4-[(8S,9S,13S)-2,8,9,13-tetrahydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one (PubChem CID 10054279) has the molecular formula C34H62O8 and a molecular weight of 598.86 g/mol. Its IUPAC name is 4-[(8S,9S,13S)-2,8,9,13-tetrahydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[(8S,9S,13S)-2,8,9,13-tetrahydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
PubChem CID10054279
Molecular FormulaC34H62O8
Molecular Weight598.86 g/mol
Exact Mass598.44
IUPAC Name4-[(8S,9S,13S)-2,8,9,13-tetrahydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCC[C@H](O)[C@@H](O)CCCCCC(O)CC2=CCOC2=O)O1
InChIInChI=1S/C34H62O8/c1-2-3-4-5-6-7-8-9-10-13-18-30(38)32-21-22-33(42-32)31(39)20-15-19-29(37)28(36)17-14-11-12-16-27(35)25-26-23-24-41-34(26)40/h23,27-33,35-39H,2-22,24-25H2,1H3/t27?,28-,29-,30-,31-,32-,33-/m0/s1
InChIKeyLDLJSUNKPJKPRP-JLUCTCKOSA-N
XLogP5.64
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.86
LogP ≤ 55.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(8S,9S,13S)-2,8,9,13-tetrahydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-methyl-4-[(2S,6S,11R,17R)-2,6,11,17-tetrahydroxy-17-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2H-furan-5-one
CID 162959216
(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 11319195
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,13R)-2,8,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 10698767
(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
(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
(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
(2S)-2-methyl-4-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxyheptadecyl]oxolan-2-yl]undecyl]-2H-furan-5-one
CID 10531988
(2S)-2-methyl-4-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2H-furan-5-one
CID 10031452
(2S)-2-methyl-4-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2H-furan-5-one
CID 44593503
(2S)-2-methyl-4-[(2R,10R,13R)-2,10,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 10031872
(2S)-4-[(2S)-2-hydroxy-12-[(2S,5R)-5-[(1S,8S,9R)-1,8,9-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one
CID 154497046

Frequently Asked Questions

What is the IUPAC name of 4-[(8S,9S,13S)-2,8,9,13-tetrahydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
The IUPAC name of 4-[(8S,9S,13S)-2,8,9,13-tetrahydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one (CID 10054279) is 4-[(8S,9S,13S)-2,8,9,13-tetrahydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one.
What is the SMILES notation for 4-[(8S,9S,13S)-2,8,9,13-tetrahydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
The canonical SMILES for 4-[(8S,9S,13S)-2,8,9,13-tetrahydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one is CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCC[C@H](O)[C@@H](O)CCCCCC(O)CC2=CCOC2=O)O1.
What is the InChIKey of 4-[(8S,9S,13S)-2,8,9,13-tetrahydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
The InChIKey is LDLJSUNKPJKPRP-JLUCTCKOSA-N. The full InChI is InChI=1S/C34H62O8/c1-2-3-4-5-6-7-8-9-10-13-18-30(38)32-21-22-33(42-32)31(39)20-15-19-29(37)28(36)17-14-11-12-16-27(35)25-26-23-24-41-34(26)40/h23,27-33,35-39H,2-22,24-25H2,1H3/t27?,28-,29-,30-,31-,32-,33-/m0/s1.
What are the key properties of 4-[(8S,9S,13S)-2,8,9,13-tetrahydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
4-[(8S,9S,13S)-2,8,9,13-tetrahydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one has a molecular weight of 598.86 g/mol, XLogP of 5.64, 26 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8S,9S,13S)-2,8,9,13-tetrahydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one is sourced from PubChem (CID 10054279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).