Pestalotioprolide E

C14H20O4 — CID 134139771

IUPAC(3E,5S,6Z,8E,10R,14S)-5,10-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,8-trien-2-one
SMILESC[C@H]1CCC[C@H](/C=C/C=C\[C@@H](/C=C/C(=O)O1)O)O
InChIInChI=1S/C14H20O4/c1-11-5-4-8-12(15)6-2-3-7-13(16)9-10-14(17)18-11/h2-3,6-7,9-13,15-16H,4-5,8H2,1H3/b6-2+,7-3-,10-9+/t11-,12-,13-/m0/s1
InChIKeyVQQVCJCMQFXIEN-OPTSKOLRSA-N
MW252.31 g/mol
LogP1.80
Rot. Bonds

About Pestalotioprolide E

Pestalotioprolide E (PubChem CID 134139771) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (3E,5S,6Z,8E,10R,14S)-5,10-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,8-trien-2-one.

Molecular Properties

Compound NamePestalotioprolide E
PubChem CID134139771
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(3E,5S,6Z,8E,10R,14S)-5,10-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,8-trien-2-one
SMILESC[C@H]1CCC[C@H](/C=C/C=C\[C@@H](/C=C/C(=O)O1)O)O
InChIInChI=1S/C14H20O4/c1-11-5-4-8-12(15)6-2-3-7-13(16)9-10-14(17)18-11/h2-3,6-7,9-13,15-16H,4-5,8H2,1H3/b6-2+,7-3-,10-9+/t11-,12-,13-/m0/s1
InChIKeyVQQVCJCMQFXIEN-OPTSKOLRSA-N
XLogP1.80
TPSA66.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity344

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze Pestalotioprolide E with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S,8R,13S,16R)-(-)-Pyrenophorol
CID 10935870
Macrolactin A
CID 10949443
18,19-epoxy macrolactin A
CID 56649368
Ncgc00385962-01_C16H24O3_
CID 75528938
Gageomacrolactin 1
CID 71583780
Cryptocaryol A
CID 54586900
Wortmannilactone C
CID 11553515
Chloriolide
CID 11608282
Stagonolide E
CID 24770098
(6R)-6-[(2R,4R,6R,8R,10S)-2,4,6,8,10-pentahydroxypentacosyl]-5,6-dihydro-2H-pyran-2-one
CID 71761758
Pestalotioprolide F
CID 134137016
(3E,5S,16R)-5-hydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one
CID 135338051

Frequently Asked Questions

What is the IUPAC name of Pestalotioprolide E?
The IUPAC name of Pestalotioprolide E (CID 134139771) is (3E,5S,6Z,8E,10R,14S)-5,10-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,8-trien-2-one.
What is the SMILES notation for Pestalotioprolide E?
The canonical SMILES for Pestalotioprolide E is C[C@H]1CCC[C@H](/C=C/C=C\[C@@H](/C=C/C(=O)O1)O)O.
What is the InChIKey of Pestalotioprolide E?
The InChIKey is VQQVCJCMQFXIEN-OPTSKOLRSA-N. The full InChI is InChI=1S/C14H20O4/c1-11-5-4-8-12(15)6-2-3-7-13(16)9-10-14(17)18-11/h2-3,6-7,9-13,15-16H,4-5,8H2,1H3/b6-2+,7-3-,10-9+/t11-,12-,13-/m0/s1.
What are the key properties of Pestalotioprolide E?
Pestalotioprolide E has a molecular weight of 252.31 g/mol, XLogP of 1.80, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Pestalotioprolide E is sourced from PubChem (CID 134139771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).