(2S)-2-methyl-4-[(13R,14R,17S,18S)-13,14,17,18-tetrahydroxytriacontyl]-2H-furan-5-one

C35H66O6 — CID 10438260

IUPAC(2S)-2-methyl-4-[(13R,14R,17S,18S)-13,14,17,18-tetrahydroxytriacontyl]-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@H](O)[C@@H](O)CC[C@@H](O)[C@H](O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O
InChIInChI=1S/C35H66O6/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33(38)26-27-34(39)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)41-35(30)40/h28-29,31-34,36-39H,3-27H2,1-2H3/t29-,31-,32+,33-,34+/m0/s1
InChIKeyBUHQFTLILYDSEV-DIPXFSDISA-N
MW582.91 g/mol
LogP8.07
Rot. Bonds29

About (2S)-2-methyl-4-[(13R,14R,17S,18S)-13,14,17,18-tetrahydroxytriacontyl]-2H-furan-5-one

(2S)-2-methyl-4-[(13R,14R,17S,18S)-13,14,17,18-tetrahydroxytriacontyl]-2H-furan-5-one (PubChem CID 10438260) has the molecular formula C35H66O6 and a molecular weight of 582.91 g/mol. Its IUPAC name is (2S)-2-methyl-4-[(13R,14R,17S,18S)-13,14,17,18-tetrahydroxytriacontyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-methyl-4-[(13R,14R,17S,18S)-13,14,17,18-tetrahydroxytriacontyl]-2H-furan-5-one
PubChem CID10438260
Molecular FormulaC35H66O6
Molecular Weight582.91 g/mol
Exact Mass582.49
IUPAC Name(2S)-2-methyl-4-[(13R,14R,17S,18S)-13,14,17,18-tetrahydroxytriacontyl]-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@H](O)[C@@H](O)CC[C@@H](O)[C@H](O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O
InChIInChI=1S/C35H66O6/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33(38)26-27-34(39)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)41-35(30)40/h28-29,31-34,36-39H,3-27H2,1-2H3/t29-,31-,32+,33-,34+/m0/s1
InChIKeyBUHQFTLILYDSEV-DIPXFSDISA-N
XLogP8.07
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.91
LogP ≤ 58.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(13R,14R,17S,18S)-13,14,17,18-tetrahydroxytriacontyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-methyl-4-[(13R,14R,17S,18S)-13,14,17,18-tetrahydroxytriacontyl]-2H-furan-5-one (CID 10438260) is (2S)-2-methyl-4-[(13R,14R,17S,18S)-13,14,17,18-tetrahydroxytriacontyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-methyl-4-[(13R,14R,17S,18S)-13,14,17,18-tetrahydroxytriacontyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-methyl-4-[(13R,14R,17S,18S)-13,14,17,18-tetrahydroxytriacontyl]-2H-furan-5-one is CCCCCCCCCCCC[C@H](O)[C@@H](O)CC[C@@H](O)[C@H](O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-2-methyl-4-[(13R,14R,17S,18S)-13,14,17,18-tetrahydroxytriacontyl]-2H-furan-5-one?
The InChIKey is BUHQFTLILYDSEV-DIPXFSDISA-N. The full InChI is InChI=1S/C35H66O6/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33(38)26-27-34(39)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)41-35(30)40/h28-29,31-34,36-39H,3-27H2,1-2H3/t29-,31-,32+,33-,34+/m0/s1.
What are the key properties of (2S)-2-methyl-4-[(13R,14R,17S,18S)-13,14,17,18-tetrahydroxytriacontyl]-2H-furan-5-one?
(2S)-2-methyl-4-[(13R,14R,17S,18S)-13,14,17,18-tetrahydroxytriacontyl]-2H-furan-5-one has a molecular weight of 582.91 g/mol, XLogP of 8.07, 29 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[(13R,14R,17S,18S)-13,14,17,18-tetrahydroxytriacontyl]-2H-furan-5-one is sourced from PubChem (CID 10438260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).