(3E,5E,7E,9R,11E,13S,14S,15R,16S,19E,22R)-22-[(E)-but-1-enyl]-14,15,16-trihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one

C28H40O5 — CID 163191269

IUPAC(3E,5E,7E,9R,11E,13S,14S,15R,16S,19E,22R)-22-[(E)-but-1-enyl]-14,15,16-trihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one
SMILESCC/C=C/[C@H]1C/C=C/C=C[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)/C=C/C[C@@H](C)/C=C/C=C(C)/C=C/C(=O)O1
InChIInChI=1S/C28H40O5/c1-5-6-16-24-17-8-7-9-18-25(29)28(32)27(31)23(4)15-11-14-21(2)12-10-13-22(3)19-20-26(30)33-24/h6-13,15-16,18-21,23-25,27-29,31-32H,5,14,17H2,1-4H3/b8-7+,12-10+,15-11+,16-6+,18-9?,20-19+,22-13+/t21-,23-,24-,25-,27-,28+/m0/s1
InChIKeyOYPWVSHNWVXFOC-CZZCKRGWSA-N
MW456.62 g/mol
LogP4.74
Rot. Bonds2

About (3E,5E,7E,9R,11E,13S,14S,15R,16S,19E,22R)-22-[(E)-but-1-enyl]-14,15,16-trihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one

(3E,5E,7E,9R,11E,13S,14S,15R,16S,19E,22R)-22-[(E)-but-1-enyl]-14,15,16-trihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one (PubChem CID 163191269) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is (3E,5E,7E,9R,11E,13S,14S,15R,16S,19E,22R)-22-[(E)-but-1-enyl]-14,15,16-trihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one.

Molecular Properties

Compound Name(3E,5E,7E,9R,11E,13S,14S,15R,16S,19E,22R)-22-[(E)-but-1-enyl]-14,15,16-trihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one
PubChem CID163191269
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Name(3E,5E,7E,9R,11E,13S,14S,15R,16S,19E,22R)-22-[(E)-but-1-enyl]-14,15,16-trihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one
SMILESCC/C=C/[C@H]1C/C=C/C=C[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)/C=C/C[C@@H](C)/C=C/C=C(C)/C=C/C(=O)O1
InChIInChI=1S/C28H40O5/c1-5-6-16-24-17-8-7-9-18-25(29)28(32)27(31)23(4)15-11-14-21(2)12-10-13-22(3)19-20-26(30)33-24/h6-13,15-16,18-21,23-25,27-29,31-32H,5,14,17H2,1-4H3/b8-7+,12-10+,15-11+,16-6+,18-9?,20-19+,22-13+/t21-,23-,24-,25-,27-,28+/m0/s1
InChIKeyOYPWVSHNWVXFOC-CZZCKRGWSA-N
XLogP4.74
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3E,5E,7E,9R,11E,13S,14S,15R,16S,19E,22R)-22-[(E)-but-1-enyl]-14,15,16-trihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,9R,11E,13S,14S,15R,16S,19E,22R)-22-[(E)-but-1-enyl]-14,15,16-trihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one?
The IUPAC name of (3E,5E,7E,9R,11E,13S,14S,15R,16S,19E,22R)-22-[(E)-but-1-enyl]-14,15,16-trihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one (CID 163191269) is (3E,5E,7E,9R,11E,13S,14S,15R,16S,19E,22R)-22-[(E)-but-1-enyl]-14,15,16-trihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one.
What is the SMILES notation for (3E,5E,7E,9R,11E,13S,14S,15R,16S,19E,22R)-22-[(E)-but-1-enyl]-14,15,16-trihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one?
The canonical SMILES for (3E,5E,7E,9R,11E,13S,14S,15R,16S,19E,22R)-22-[(E)-but-1-enyl]-14,15,16-trihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one is CC/C=C/[C@H]1C/C=C/C=C[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)/C=C/C[C@@H](C)/C=C/C=C(C)/C=C/C(=O)O1.
What is the InChIKey of (3E,5E,7E,9R,11E,13S,14S,15R,16S,19E,22R)-22-[(E)-but-1-enyl]-14,15,16-trihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one?
The InChIKey is OYPWVSHNWVXFOC-CZZCKRGWSA-N. The full InChI is InChI=1S/C28H40O5/c1-5-6-16-24-17-8-7-9-18-25(29)28(32)27(31)23(4)15-11-14-21(2)12-10-13-22(3)19-20-26(30)33-24/h6-13,15-16,18-21,23-25,27-29,31-32H,5,14,17H2,1-4H3/b8-7+,12-10+,15-11+,16-6+,18-9?,20-19+,22-13+/t21-,23-,24-,25-,27-,28+/m0/s1.
What are the key properties of (3E,5E,7E,9R,11E,13S,14S,15R,16S,19E,22R)-22-[(E)-but-1-enyl]-14,15,16-trihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one?
(3E,5E,7E,9R,11E,13S,14S,15R,16S,19E,22R)-22-[(E)-but-1-enyl]-14,15,16-trihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one has a molecular weight of 456.62 g/mol, XLogP of 4.74, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,9R,11E,13S,14S,15R,16S,19E,22R)-22-[(E)-but-1-enyl]-14,15,16-trihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one is sourced from PubChem (CID 163191269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).