(2S)-2-methyl-4-[(13S)-2,3,9,13-tetrahydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one

C35H64O8 — CID 44583894

IUPAC(2S)-2-methyl-4-[(13S)-2,3,9,13-tetrahydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H]([C@@H](O)CCCC(O)CCCCCC(O)C(O)CC2=C[C@H](C)OC2=O)O1
InChIInChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-14-20-30(38)33-22-23-34(43-33)31(39)21-16-18-28(36)17-13-12-15-19-29(37)32(40)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3/t26-,28?,29?,30+,31-,32?,33+,34-/m0/s1
InChIKeyMFTGRNYZFKLFOT-FGDAHWEPSA-N
MW612.89 g/mol
LogP6.03
Rot. Bonds26

About (2S)-2-methyl-4-[(13S)-2,3,9,13-tetrahydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one

(2S)-2-methyl-4-[(13S)-2,3,9,13-tetrahydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one (PubChem CID 44583894) has the molecular formula C35H64O8 and a molecular weight of 612.89 g/mol. Its IUPAC name is (2S)-2-methyl-4-[(13S)-2,3,9,13-tetrahydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-methyl-4-[(13S)-2,3,9,13-tetrahydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
PubChem CID44583894
Molecular FormulaC35H64O8
Molecular Weight612.89 g/mol
Exact Mass612.46
IUPAC Name(2S)-2-methyl-4-[(13S)-2,3,9,13-tetrahydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H]([C@@H](O)CCCC(O)CCCCCC(O)C(O)CC2=C[C@H](C)OC2=O)O1
InChIInChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-14-20-30(38)33-22-23-34(43-33)31(39)21-16-18-28(36)17-13-12-15-19-29(37)32(40)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3/t26-,28?,29?,30+,31-,32?,33+,34-/m0/s1
InChIKeyMFTGRNYZFKLFOT-FGDAHWEPSA-N
XLogP6.03
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 ≤ 56.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-methyl-4-[(13S)-2,3,9,13-tetrahydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[(13S)-2,3,9,13-tetrahydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-methyl-4-[(13S)-2,3,9,13-tetrahydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one (CID 44583894) is (2S)-2-methyl-4-[(13S)-2,3,9,13-tetrahydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-methyl-4-[(13S)-2,3,9,13-tetrahydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-methyl-4-[(13S)-2,3,9,13-tetrahydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one is CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H]([C@@H](O)CCCC(O)CCCCCC(O)C(O)CC2=C[C@H](C)OC2=O)O1.
What is the InChIKey of (2S)-2-methyl-4-[(13S)-2,3,9,13-tetrahydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
The InChIKey is MFTGRNYZFKLFOT-FGDAHWEPSA-N. The full InChI is InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-14-20-30(38)33-22-23-34(43-33)31(39)21-16-18-28(36)17-13-12-15-19-29(37)32(40)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3/t26-,28?,29?,30+,31-,32?,33+,34-/m0/s1.
What are the key properties of (2S)-2-methyl-4-[(13S)-2,3,9,13-tetrahydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
(2S)-2-methyl-4-[(13S)-2,3,9,13-tetrahydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one has a molecular weight of 612.89 g/mol, XLogP of 6.03, 26 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[(13S)-2,3,9,13-tetrahydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one is sourced from PubChem (CID 44583894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).