(3E,5E,7E,11E,17Z,19E)-22-[(E)-but-1-enyl]-14,15-dihydroxy-10,16-dimethoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one

C30H44O6 — CID 56834469

IUPAC(3E,5E,7E,11E,17Z,19E)-22-[(E)-but-1-enyl]-14,15-dihydroxy-10,16-dimethoxy-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)C(O)C(O)C(C)/C=C/C(OC)C(C)/C=C/C=C(C)/C=C/C(=O)O1
InChIInChI=1S/C30H44O6/c1-7-8-15-25-16-10-9-11-17-27(35-6)30(33)29(32)24(4)19-20-26(34-5)23(3)14-12-13-22(2)18-21-28(31)36-25/h8-15,17-21,23-27,29-30,32-33H,7,16H2,1-6H3/b10-9+,14-12+,15-8+,17-11-,20-19+,21-18+,22-13+
InChIKeyOGIODIOJAWTXMG-IPSJHBJRSA-N
MW500.68 g/mol
LogP5.02
Rot. Bonds4

About (3E,5E,7E,11E,17Z,19E)-22-[(E)-but-1-enyl]-14,15-dihydroxy-10,16-dimethoxy-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]-14,15-dihydroxy-10,16-dimethoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one (PubChem CID 56834469) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is (3E,5E,7E,11E,17Z,19E)-22-[(E)-but-1-enyl]-14,15-dihydroxy-10,16-dimethoxy-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]-14,15-dihydroxy-10,16-dimethoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one
PubChem CID56834469
Molecular FormulaC30H44O6
Molecular Weight500.68 g/mol
Exact Mass500.31
IUPAC Name(3E,5E,7E,11E,17Z,19E)-22-[(E)-but-1-enyl]-14,15-dihydroxy-10,16-dimethoxy-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)C(O)C(O)C(C)/C=C/C(OC)C(C)/C=C/C=C(C)/C=C/C(=O)O1
InChIInChI=1S/C30H44O6/c1-7-8-15-25-16-10-9-11-17-27(35-6)30(33)29(32)24(4)19-20-26(34-5)23(3)14-12-13-22(2)18-21-28(31)36-25/h8-15,17-21,23-27,29-30,32-33H,7,16H2,1-6H3/b10-9+,14-12+,15-8+,17-11-,20-19+,21-18+,22-13+
InChIKeyOGIODIOJAWTXMG-IPSJHBJRSA-N
XLogP5.02
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3E,5E,7E,11E,17Z,19E)-22-[(E)-but-1-enyl]-14,15-dihydroxy-10,16-dimethoxy-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,11E,17Z,19E)-22-[(E)-but-1-enyl]-14,15-dihydroxy-10,16-dimethoxy-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]-14,15-dihydroxy-10,16-dimethoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one (CID 56834469) is (3E,5E,7E,11E,17Z,19E)-22-[(E)-but-1-enyl]-14,15-dihydroxy-10,16-dimethoxy-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]-14,15-dihydroxy-10,16-dimethoxy-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]-14,15-dihydroxy-10,16-dimethoxy-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)C(O)C(O)C(C)/C=C/C(OC)C(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]-14,15-dihydroxy-10,16-dimethoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one?
The InChIKey is OGIODIOJAWTXMG-IPSJHBJRSA-N. The full InChI is InChI=1S/C30H44O6/c1-7-8-15-25-16-10-9-11-17-27(35-6)30(33)29(32)24(4)19-20-26(34-5)23(3)14-12-13-22(2)18-21-28(31)36-25/h8-15,17-21,23-27,29-30,32-33H,7,16H2,1-6H3/b10-9+,14-12+,15-8+,17-11-,20-19+,21-18+,22-13+.
What are the key properties of (3E,5E,7E,11E,17Z,19E)-22-[(E)-but-1-enyl]-14,15-dihydroxy-10,16-dimethoxy-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]-14,15-dihydroxy-10,16-dimethoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one has a molecular weight of 500.68 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,11E,17Z,19E)-22-[(E)-but-1-enyl]-14,15-dihydroxy-10,16-dimethoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one is sourced from PubChem (CID 56834469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).