(5S)-5-hydroxy-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]furan-2-one

C35H64O8 — CID 44559054

IUPAC(5S)-5-hydroxy-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]furan-2-one
SMILESCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCC(O)CCCCC[C@@H](O)CC2=C[C@@](C)(O)OC2=O)O1
InChIInChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-21-30(38)32-23-24-33(42-32)31(39)22-17-16-19-28(36)18-13-12-14-20-29(37)25-27-26-35(2,41)43-34(27)40/h26,28-33,36-39,41H,3-25H2,1-2H3/t28?,29-,30-,31-,32-,33-,35+/m1/s1
InChIKeyXMQFCBWDPMJOOL-WIWFARFQSA-N
MW612.89 g/mol
LogP6.38
Rot. Bonds26

About (5S)-5-hydroxy-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]furan-2-one

(5S)-5-hydroxy-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]furan-2-one (PubChem CID 44559054) has the molecular formula C35H64O8 and a molecular weight of 612.89 g/mol. Its IUPAC name is (5S)-5-hydroxy-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]furan-2-one.

Molecular Properties

Compound Name(5S)-5-hydroxy-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]furan-2-one
PubChem CID44559054
Molecular FormulaC35H64O8
Molecular Weight612.89 g/mol
Exact Mass612.46
IUPAC Name(5S)-5-hydroxy-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]furan-2-one
SMILESCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCC(O)CCCCC[C@@H](O)CC2=C[C@@](C)(O)OC2=O)O1
InChIInChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-21-30(38)32-23-24-33(42-32)31(39)22-17-16-19-28(36)18-13-12-14-20-29(37)25-27-26-35(2,41)43-34(27)40/h26,28-33,36-39,41H,3-25H2,1-2H3/t28?,29-,30-,31-,32-,33-,35+/m1/s1
InChIKeyXMQFCBWDPMJOOL-WIWFARFQSA-N
XLogP6.38
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.89
LogP ≤ 56.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5S)-5-hydroxy-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-hydroxy-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]furan-2-one?
The IUPAC name of (5S)-5-hydroxy-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]furan-2-one (CID 44559054) is (5S)-5-hydroxy-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]furan-2-one.
What is the SMILES notation for (5S)-5-hydroxy-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]furan-2-one?
The canonical SMILES for (5S)-5-hydroxy-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]furan-2-one is CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCC(O)CCCCC[C@@H](O)CC2=C[C@@](C)(O)OC2=O)O1.
What is the InChIKey of (5S)-5-hydroxy-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]furan-2-one?
The InChIKey is XMQFCBWDPMJOOL-WIWFARFQSA-N. The full InChI is InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-21-30(38)32-23-24-33(42-32)31(39)22-17-16-19-28(36)18-13-12-14-20-29(37)25-27-26-35(2,41)43-34(27)40/h26,28-33,36-39,41H,3-25H2,1-2H3/t28?,29-,30-,31-,32-,33-,35+/m1/s1.
What are the key properties of (5S)-5-hydroxy-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]furan-2-one?
(5S)-5-hydroxy-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]furan-2-one has a molecular weight of 612.89 g/mol, XLogP of 6.38, 26 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxy-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]furan-2-one is sourced from PubChem (CID 44559054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).