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

C37H66O7 — CID 162894221

IUPAC(2S)-2-methyl-4-[(2S,8R,13S)-2,8,13-trihydroxy-13-[(2R,5S)-5-[(E,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
SMILESCCCCCCCCCC/C=C/CC[C@@H](O)[C@@H]1CC[C@H]([C@@H](O)CCCC[C@H](O)CCCCC[C@H](O)CC2=C[C@H](C)OC2=O)O1
InChIInChI=1S/C37H66O7/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/h12-13,27,29,31-36,38-41H,3-11,14-26,28H2,1-2H3/b13-12+/t29-,31+,32-,33+,34-,35-,36+/m0/s1
InChIKeyRTCBNGGFSNXOIY-MFLFJZGRSA-N
MW622.93 g/mol
LogP7.62
Rot. Bonds27

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

(2S)-2-methyl-4-[(2S,8R,13S)-2,8,13-trihydroxy-13-[(2R,5S)-5-[(E,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one (PubChem CID 162894221) has the molecular formula C37H66O7 and a molecular weight of 622.93 g/mol. Its IUPAC name is (2S)-2-methyl-4-[(2S,8R,13S)-2,8,13-trihydroxy-13-[(2R,5S)-5-[(E,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-methyl-4-[(2S,8R,13S)-2,8,13-trihydroxy-13-[(2R,5S)-5-[(E,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
PubChem CID162894221
Molecular FormulaC37H66O7
Molecular Weight622.93 g/mol
Exact Mass622.48
IUPAC Name(2S)-2-methyl-4-[(2S,8R,13S)-2,8,13-trihydroxy-13-[(2R,5S)-5-[(E,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
SMILESCCCCCCCCCC/C=C/CC[C@@H](O)[C@@H]1CC[C@H]([C@@H](O)CCCC[C@H](O)CCCCC[C@H](O)CC2=C[C@H](C)OC2=O)O1
InChIInChI=1S/C37H66O7/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/h12-13,27,29,31-36,38-41H,3-11,14-26,28H2,1-2H3/b13-12+/t29-,31+,32-,33+,34-,35-,36+/m0/s1
InChIKeyRTCBNGGFSNXOIY-MFLFJZGRSA-N
XLogP7.62
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.93
LogP ≤ 57.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(2S)-2-methyl-4-[(2R,11R)-2,7,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one
CID 162922575
(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 177443924
(2S)-4-[(E,2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridec-9-enyl]-2-methyl-2H-furan-5-one
CID 11238982
2-methyl-4-[2,8,13-trihydroxy-13-[5-(1-hydroxypentadec-3-enyl)oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 163006997
2-methyl-4-[2,6,13-trihydroxy-13-[5-(1-hydroxypentadec-3-enyl)oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 162964758
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
(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-[(2R,8S,15R)-2,8,15-trihydroxy-15-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2H-furan-5-one
CID 163010106
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[(2S,8R,13S)-2,8,13-trihydroxy-13-[(2R,5S)-5-[(E,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-methyl-4-[(2S,8R,13S)-2,8,13-trihydroxy-13-[(2R,5S)-5-[(E,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one (CID 162894221) is (2S)-2-methyl-4-[(2S,8R,13S)-2,8,13-trihydroxy-13-[(2R,5S)-5-[(E,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-methyl-4-[(2S,8R,13S)-2,8,13-trihydroxy-13-[(2R,5S)-5-[(E,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-methyl-4-[(2S,8R,13S)-2,8,13-trihydroxy-13-[(2R,5S)-5-[(E,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one is CCCCCCCCCC/C=C/CC[C@@H](O)[C@@H]1CC[C@H]([C@@H](O)CCCC[C@H](O)CCCCC[C@H](O)CC2=C[C@H](C)OC2=O)O1.
What is the InChIKey of (2S)-2-methyl-4-[(2S,8R,13S)-2,8,13-trihydroxy-13-[(2R,5S)-5-[(E,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
The InChIKey is RTCBNGGFSNXOIY-MFLFJZGRSA-N. The full InChI is InChI=1S/C37H66O7/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/h12-13,27,29,31-36,38-41H,3-11,14-26,28H2,1-2H3/b13-12+/t29-,31+,32-,33+,34-,35-,36+/m0/s1.
What are the key properties of (2S)-2-methyl-4-[(2S,8R,13S)-2,8,13-trihydroxy-13-[(2R,5S)-5-[(E,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
(2S)-2-methyl-4-[(2S,8R,13S)-2,8,13-trihydroxy-13-[(2R,5S)-5-[(E,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one has a molecular weight of 622.93 g/mol, XLogP of 7.62, 27 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[(2S,8R,13S)-2,8,13-trihydroxy-13-[(2R,5S)-5-[(E,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one is sourced from PubChem (CID 162894221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).