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

C37H68O7 — CID 10746508

IUPAC2-methyl-4-[(13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
SMILESCCCCCCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H](O)CCCCC(O)CCCCCC(O)CC2=CC(C)OC2=O)O1
InChIInChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-23-33(40)35-25-26-36(44-35)34(41)24-19-18-21-31(38)20-15-14-16-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3/t29?,31?,32?,33-,34+,35+,36+/m0/s1
InChIKeyZACKUCYGTZWFCP-MHFWMXBVSA-N
MW624.94 g/mol
LogP7.84
Rot. Bonds28

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

2-methyl-4-[(13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one (PubChem CID 10746508) has the molecular formula C37H68O7 and a molecular weight of 624.94 g/mol. Its IUPAC name is 2-methyl-4-[(13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one.

Molecular Properties

Compound Name2-methyl-4-[(13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
PubChem CID10746508
Molecular FormulaC37H68O7
Molecular Weight624.94 g/mol
Exact Mass624.50
IUPAC Name2-methyl-4-[(13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
SMILESCCCCCCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H](O)CCCCC(O)CCCCCC(O)CC2=CC(C)OC2=O)O1
InChIInChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-23-33(40)35-25-26-36(44-35)34(41)24-19-18-21-31(38)20-15-14-16-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3/t29?,31?,32?,33-,34+,35+,36+/m0/s1
InChIKeyZACKUCYGTZWFCP-MHFWMXBVSA-N
XLogP7.84
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.94
LogP ≤ 57.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-methyl-4-[(13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxypentadecyl]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

(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
(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
(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
(2R)-4-[(2S,13S)-13-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxypentadecyl]oxolan-2-yl]-2,13-dihydroxy-8-oxotridecyl]-2-methyl-2H-furan-5-one
CID 162789589
(2S)-2-methyl-4-[(2R,13R)-2,8,10,13-tetrahydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 5319952

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
The IUPAC name of 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) is 2-methyl-4-[(13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one.
What is the SMILES notation for 2-methyl-4-[(13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
The canonical SMILES for 2-methyl-4-[(13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one is CCCCCCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H](O)CCCCC(O)CCCCCC(O)CC2=CC(C)OC2=O)O1.
What is the InChIKey of 2-methyl-4-[(13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
The InChIKey is ZACKUCYGTZWFCP-MHFWMXBVSA-N. The full InChI is InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-23-33(40)35-25-26-36(44-35)34(41)24-19-18-21-31(38)20-15-14-16-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3/t29?,31?,32?,33-,34+,35+,36+/m0/s1.
What are the key properties of 2-methyl-4-[(13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
2-methyl-4-[(13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one has a molecular weight of 624.94 g/mol, XLogP of 7.84, 28 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one is sourced from PubChem (CID 10746508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).