(2S)-2-methyl-4-[(2S,13R)-2,11,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one

C35H64O7 — CID 86298571

IUPAC(2S)-2-methyl-4-[(2S,13R)-2,11,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H](O)CC(O)CCCCCCCC[C@H](O)CC2=C[C@H](C)OC2=O)O1
InChIInChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-15-18-21-31(38)33-22-23-34(42-33)32(39)26-30(37)20-17-14-12-11-13-16-19-29(36)25-28-24-27(2)41-35(28)40/h24,27,29-34,36-39H,3-23,25-26H2,1-2H3/t27-,29-,30?,31-,32+,33+,34+/m0/s1
InChIKeyZDANXZCBHHUPJI-FQVBGTDNSA-N
MW596.89 g/mol
LogP7.06
Rot. Bonds26

About (2S)-2-methyl-4-[(2S,13R)-2,11,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one

(2S)-2-methyl-4-[(2S,13R)-2,11,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one (PubChem CID 86298571) has the molecular formula C35H64O7 and a molecular weight of 596.89 g/mol. Its IUPAC name is (2S)-2-methyl-4-[(2S,13R)-2,11,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-methyl-4-[(2S,13R)-2,11,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
PubChem CID86298571
Molecular FormulaC35H64O7
Molecular Weight596.89 g/mol
Exact Mass596.47
IUPAC Name(2S)-2-methyl-4-[(2S,13R)-2,11,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H](O)CC(O)CCCCCCCC[C@H](O)CC2=C[C@H](C)OC2=O)O1
InChIInChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-15-18-21-31(38)33-22-23-34(42-33)32(39)26-30(37)20-17-14-12-11-13-16-19-29(36)25-28-24-27(2)41-35(28)40/h24,27,29-34,36-39H,3-23,25-26H2,1-2H3/t27-,29-,30?,31-,32+,33+,34+/m0/s1
InChIKeyZDANXZCBHHUPJI-FQVBGTDNSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[(2S,13R)-2,11,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-methyl-4-[(2S,13R)-2,11,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one (CID 86298571) is (2S)-2-methyl-4-[(2S,13R)-2,11,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-methyl-4-[(2S,13R)-2,11,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-methyl-4-[(2S,13R)-2,11,13-trihydroxy-13-[(2R,5R)-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)CC(O)CCCCCCCC[C@H](O)CC2=C[C@H](C)OC2=O)O1.
What is the InChIKey of (2S)-2-methyl-4-[(2S,13R)-2,11,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
The InChIKey is ZDANXZCBHHUPJI-FQVBGTDNSA-N. The full InChI is InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-15-18-21-31(38)33-22-23-34(42-33)32(39)26-30(37)20-17-14-12-11-13-16-19-29(36)25-28-24-27(2)41-35(28)40/h24,27,29-34,36-39H,3-23,25-26H2,1-2H3/t27-,29-,30?,31-,32+,33+,34+/m0/s1.
What are the key properties of (2S)-2-methyl-4-[(2S,13R)-2,11,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
(2S)-2-methyl-4-[(2S,13R)-2,11,13-trihydroxy-13-[(2R,5R)-5-[(1S)-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-[(2S,13R)-2,11,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one is sourced from PubChem (CID 86298571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).