(3E,5E,7E,11E,17Z,19E)-22-[(E)-but-1-enyl]-14-hydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one

C29H42O4 — CID 56834471

IUPAC(3E,5E,7E,11E,17Z,19E)-22-[(E)-but-1-enyl]-14-hydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one
SMILESCC/C=C/C1C/C=C/C=C\C(OC)CC(O)C(C)/C=C/CC(C)/C=C/C=C(C)/C=C/C(=O)O1
InChIInChI=1S/C29H42O4/c1-6-7-17-26-18-9-8-10-19-27(32-5)22-28(30)25(4)16-12-15-23(2)13-11-14-24(3)20-21-29(31)33-26/h7-14,16-17,19-21,23,25-28,30H,6,15,18,22H2,1-5H3/b9-8+,13-11+,16-12+,17-7+,19-10-,21-20+,24-14+
InChIKeyCKCNVLQCNLEZSB-VJKIWBRUSA-N
MW454.65 g/mol
LogP6.42
Rot. Bonds3

About (3E,5E,7E,11E,17Z,19E)-22-[(E)-but-1-enyl]-14-hydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one

(3E,5E,7E,11E,17Z,19E)-22-[(E)-but-1-enyl]-14-hydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one (PubChem CID 56834471) has the molecular formula C29H42O4 and a molecular weight of 454.65 g/mol. Its IUPAC name is (3E,5E,7E,11E,17Z,19E)-22-[(E)-but-1-enyl]-14-hydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one.

Molecular Properties

Compound Name(3E,5E,7E,11E,17Z,19E)-22-[(E)-but-1-enyl]-14-hydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one
PubChem CID56834471
Molecular FormulaC29H42O4
Molecular Weight454.65 g/mol
Exact Mass454.31
IUPAC Name(3E,5E,7E,11E,17Z,19E)-22-[(E)-but-1-enyl]-14-hydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one
SMILESCC/C=C/C1C/C=C/C=C\C(OC)CC(O)C(C)/C=C/CC(C)/C=C/C=C(C)/C=C/C(=O)O1
InChIInChI=1S/C29H42O4/c1-6-7-17-26-18-9-8-10-19-27(32-5)22-28(30)25(4)16-12-15-23(2)13-11-14-24(3)20-21-29(31)33-26/h7-14,16-17,19-21,23,25-28,30H,6,15,18,22H2,1-5H3/b9-8+,13-11+,16-12+,17-7+,19-10-,21-20+,24-14+
InChIKeyCKCNVLQCNLEZSB-VJKIWBRUSA-N
XLogP6.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E,5E,7E,11E,17Z,19E)-22-[(E)-but-1-enyl]-14-hydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-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,5E,7E,11E,17Z,19E)-22-[(E)-but-1-enyl]-14-hydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one?
The IUPAC name of (3E,5E,7E,11E,17Z,19E)-22-[(E)-but-1-enyl]-14-hydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one (CID 56834471) is (3E,5E,7E,11E,17Z,19E)-22-[(E)-but-1-enyl]-14-hydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one.
What is the SMILES notation for (3E,5E,7E,11E,17Z,19E)-22-[(E)-but-1-enyl]-14-hydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one?
The canonical SMILES for (3E,5E,7E,11E,17Z,19E)-22-[(E)-but-1-enyl]-14-hydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one is CC/C=C/C1C/C=C/C=C\C(OC)CC(O)C(C)/C=C/CC(C)/C=C/C=C(C)/C=C/C(=O)O1.
What is the InChIKey of (3E,5E,7E,11E,17Z,19E)-22-[(E)-but-1-enyl]-14-hydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one?
The InChIKey is CKCNVLQCNLEZSB-VJKIWBRUSA-N. The full InChI is InChI=1S/C29H42O4/c1-6-7-17-26-18-9-8-10-19-27(32-5)22-28(30)25(4)16-12-15-23(2)13-11-14-24(3)20-21-29(31)33-26/h7-14,16-17,19-21,23,25-28,30H,6,15,18,22H2,1-5H3/b9-8+,13-11+,16-12+,17-7+,19-10-,21-20+,24-14+.
What are the key properties of (3E,5E,7E,11E,17Z,19E)-22-[(E)-but-1-enyl]-14-hydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one?
(3E,5E,7E,11E,17Z,19E)-22-[(E)-but-1-enyl]-14-hydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one has a molecular weight of 454.65 g/mol, XLogP of 6.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,11E,17Z,19E)-22-[(E)-but-1-enyl]-14-hydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one is sourced from PubChem (CID 56834471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).