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

C37H66O8 — CID 102209553

IUPAC(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,3R,5R)-3-hydroxy-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2C[C@@H](O)[C@@H]([C@H](O)CCCCCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1
InChIInChI=1S/C37H66O8/c1-3-4-5-6-7-11-14-17-20-30(39)33-22-23-34(44-33)35-26-32(41)36(45-35)31(40)21-18-15-12-9-8-10-13-16-19-29(38)25-28-24-27(2)43-37(28)42/h24,27,29-36,38-41H,3-23,25-26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+,35+,36+/m0/s1
InChIKeyNNTXABWKPQWPML-LHWRVJFASA-N
MW638.93 g/mol
LogP6.83
Rot. Bonds25

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

(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,3R,5R)-3-hydroxy-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one (PubChem CID 102209553) has the molecular formula C37H66O8 and a molecular weight of 638.93 g/mol. Its IUPAC name is (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,3R,5R)-3-hydroxy-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,3R,5R)-3-hydroxy-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
PubChem CID102209553
Molecular FormulaC37H66O8
Molecular Weight638.93 g/mol
Exact Mass638.48
IUPAC Name(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,3R,5R)-3-hydroxy-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2C[C@@H](O)[C@@H]([C@H](O)CCCCCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1
InChIInChI=1S/C37H66O8/c1-3-4-5-6-7-11-14-17-20-30(39)33-22-23-34(44-33)35-26-32(41)36(45-35)31(40)21-18-15-12-9-8-10-13-16-19-29(38)25-28-24-27(2)43-37(28)42/h24,27,29-36,38-41H,3-23,25-26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+,35+,36+/m0/s1
InChIKeyNNTXABWKPQWPML-LHWRVJFASA-N
XLogP6.83
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.93
LogP ≤ 56.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

4-[2,13-dihydroxy-13-[3-hydroxy-5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 14608520
(2S)-4-[(2S,13R)-2,13-dihydroxy-13-[(2S,3R,5R)-3-hydroxy-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 163194201
(2R)-4-[(2R,13R)-2,13-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 129379329
(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 25149220
4-[(2S,13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 5459105
(2R)-4-[(2S,11R)-2,11-dihydroxy-11-[(2R,5S)-5-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
CID 163081270
(2S)-4-[(2R,11R)-2,11-dihydroxy-11-[(2S,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
CID 154497160
(2S)-4-[(2R,13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,4S)-1,4-dihydroxytridecyl]oxolan-2-yl]oxolan-2-yl]-2,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one
CID 100973139
4-[2,10-dihydroxy-10-[6-[5-(1-hydroxytridecyl)oxolan-2-yl]oxan-2-yl]decyl]-2-methyl-2H-furan-5-one
CID 85083740
2-methyl-4-[2,12,13-trihydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 157009862
(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,15R)-2,8,15-trihydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2H-furan-5-one
CID 44593342

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,3R,5R)-3-hydroxy-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,3R,5R)-3-hydroxy-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one (CID 102209553) is (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,3R,5R)-3-hydroxy-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,3R,5R)-3-hydroxy-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,3R,5R)-3-hydroxy-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2C[C@@H](O)[C@@H]([C@H](O)CCCCCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1.
What is the InChIKey of (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,3R,5R)-3-hydroxy-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?
The InChIKey is NNTXABWKPQWPML-LHWRVJFASA-N. The full InChI is InChI=1S/C37H66O8/c1-3-4-5-6-7-11-14-17-20-30(39)33-22-23-34(44-33)35-26-32(41)36(45-35)31(40)21-18-15-12-9-8-10-13-16-19-29(38)25-28-24-27(2)43-37(28)42/h24,27,29-36,38-41H,3-23,25-26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+,35+,36+/m0/s1.
What are the key properties of (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,3R,5R)-3-hydroxy-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,3R,5R)-3-hydroxy-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one has a molecular weight of 638.93 g/mol, XLogP of 6.83, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,3R,5R)-3-hydroxy-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 102209553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).