(3E,5S,7S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5,7-dihydroxy-1-oxacycloicos-3-en-2-one

C24H44O6 — CID 146683938

IUPAC(3E,5S,7S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5,7-dihydroxy-1-oxacycloicos-3-en-2-one
SMILESC[C@@H](O)C[C@@H](O)C[C@@H]1CCCCCCCCCCCC[C@H](O)C[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C24H44O6/c1-19(25)16-22(28)18-23-13-11-9-7-5-3-2-4-6-8-10-12-20(26)17-21(27)14-15-24(29)30-23/h14-15,19-23,25-28H,2-13,16-18H2,1H3/b15-14+/t19-,20+,21-,22-,23+/m1/s1
InChIKeyZPZBRVXCZBYHPI-ITJFIPAGSA-N
MW428.61 g/mol
LogP3.78
Rot. Bonds4

About (3E,5S,7S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5,7-dihydroxy-1-oxacycloicos-3-en-2-one

(3E,5S,7S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5,7-dihydroxy-1-oxacycloicos-3-en-2-one (PubChem CID 146683938) has the molecular formula C24H44O6 and a molecular weight of 428.61 g/mol. Its IUPAC name is (3E,5S,7S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5,7-dihydroxy-1-oxacycloicos-3-en-2-one.

Molecular Properties

Compound Name(3E,5S,7S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5,7-dihydroxy-1-oxacycloicos-3-en-2-one
PubChem CID146683938
Molecular FormulaC24H44O6
Molecular Weight428.61 g/mol
Exact Mass428.31
IUPAC Name(3E,5S,7S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5,7-dihydroxy-1-oxacycloicos-3-en-2-one
SMILESC[C@@H](O)C[C@@H](O)C[C@@H]1CCCCCCCCCCCC[C@H](O)C[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C24H44O6/c1-19(25)16-22(28)18-23-13-11-9-7-5-3-2-4-6-8-10-12-20(26)17-21(27)14-15-24(29)30-23/h14-15,19-23,25-28H,2-13,16-18H2,1H3/b15-14+/t19-,20+,21-,22-,23+/m1/s1
InChIKeyZPZBRVXCZBYHPI-ITJFIPAGSA-N
XLogP3.78
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3E,5S,7S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5,7-dihydroxy-1-oxacycloicos-3-en-2-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 (3E,5S,7S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5,7-dihydroxy-1-oxacycloicos-3-en-2-one?
The IUPAC name of (3E,5S,7S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5,7-dihydroxy-1-oxacycloicos-3-en-2-one (CID 146683938) is (3E,5S,7S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5,7-dihydroxy-1-oxacycloicos-3-en-2-one.
What is the SMILES notation for (3E,5S,7S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5,7-dihydroxy-1-oxacycloicos-3-en-2-one?
The canonical SMILES for (3E,5S,7S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5,7-dihydroxy-1-oxacycloicos-3-en-2-one is C[C@@H](O)C[C@@H](O)C[C@@H]1CCCCCCCCCCCC[C@H](O)C[C@H](O)/C=C/C(=O)O1.
What is the InChIKey of (3E,5S,7S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5,7-dihydroxy-1-oxacycloicos-3-en-2-one?
The InChIKey is ZPZBRVXCZBYHPI-ITJFIPAGSA-N. The full InChI is InChI=1S/C24H44O6/c1-19(25)16-22(28)18-23-13-11-9-7-5-3-2-4-6-8-10-12-20(26)17-21(27)14-15-24(29)30-23/h14-15,19-23,25-28H,2-13,16-18H2,1H3/b15-14+/t19-,20+,21-,22-,23+/m1/s1.
What are the key properties of (3E,5S,7S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5,7-dihydroxy-1-oxacycloicos-3-en-2-one?
(3E,5S,7S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5,7-dihydroxy-1-oxacycloicos-3-en-2-one has a molecular weight of 428.61 g/mol, XLogP of 3.78, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S,7S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5,7-dihydroxy-1-oxacycloicos-3-en-2-one is sourced from PubChem (CID 146683938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).