4,6,10,14-tetrahydroxy-12,21-dimethyl-22-(3-methylnona-1,3,5,8-tetraenyl)-1-oxacyclodocosa-7,16,19-trien-2-one

C33H50O6 — CID 75181288

IUPAC4,6,10,14-tetrahydroxy-12,21-dimethyl-22-(3-methylnona-1,3,5,8-tetraenyl)-1-oxacyclodocosa-7,16,19-trien-2-one
SMILESC=CCC=CC=C(C)C=CC1OC(=O)CC(O)CC(O)C=CCC(O)CC(C)CC(O)CC=CCC=CC1C
InChIInChI=1S/C33H50O6/c1-5-6-7-10-14-25(2)19-20-32-27(4)15-11-8-9-12-16-28(34)21-26(3)22-29(35)17-13-18-30(36)23-31(37)24-33(38)39-32/h5,7,9-15,18-20,26-32,34-37H,1,6,8,16-17,21-24H2,2-4H3
InChIKeyUAMWSMPMWGFABN-UHFFFAOYSA-N
MW542.76 g/mol
LogP5.66
Rot. Bonds5

About 4,6,10,14-tetrahydroxy-12,21-dimethyl-22-(3-methylnona-1,3,5,8-tetraenyl)-1-oxacyclodocosa-7,16,19-trien-2-one

4,6,10,14-tetrahydroxy-12,21-dimethyl-22-(3-methylnona-1,3,5,8-tetraenyl)-1-oxacyclodocosa-7,16,19-trien-2-one (PubChem CID 75181288) has the molecular formula C33H50O6 and a molecular weight of 542.76 g/mol. Its IUPAC name is 4,6,10,14-tetrahydroxy-12,21-dimethyl-22-(3-methylnona-1,3,5,8-tetraenyl)-1-oxacyclodocosa-7,16,19-trien-2-one.

Molecular Properties

Compound Name4,6,10,14-tetrahydroxy-12,21-dimethyl-22-(3-methylnona-1,3,5,8-tetraenyl)-1-oxacyclodocosa-7,16,19-trien-2-one
PubChem CID75181288
Molecular FormulaC33H50O6
Molecular Weight542.76 g/mol
Exact Mass542.36
IUPAC Name4,6,10,14-tetrahydroxy-12,21-dimethyl-22-(3-methylnona-1,3,5,8-tetraenyl)-1-oxacyclodocosa-7,16,19-trien-2-one
SMILESC=CCC=CC=C(C)C=CC1OC(=O)CC(O)CC(O)C=CCC(O)CC(C)CC(O)CC=CCC=CC1C
InChIInChI=1S/C33H50O6/c1-5-6-7-10-14-25(2)19-20-32-27(4)15-11-8-9-12-16-28(34)21-26(3)22-29(35)17-13-18-30(36)23-31(37)24-33(38)39-32/h5,7,9-15,18-20,26-32,34-37H,1,6,8,16-17,21-24H2,2-4H3
InChIKeyUAMWSMPMWGFABN-UHFFFAOYSA-N
XLogP5.66
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6,10,14-tetrahydroxy-12,21-dimethyl-22-(3-methylnona-1,3,5,8-tetraenyl)-1-oxacyclodocosa-7,16,19-trien-2-one?
The IUPAC name of 4,6,10,14-tetrahydroxy-12,21-dimethyl-22-(3-methylnona-1,3,5,8-tetraenyl)-1-oxacyclodocosa-7,16,19-trien-2-one (CID 75181288) is 4,6,10,14-tetrahydroxy-12,21-dimethyl-22-(3-methylnona-1,3,5,8-tetraenyl)-1-oxacyclodocosa-7,16,19-trien-2-one.
What is the SMILES notation for 4,6,10,14-tetrahydroxy-12,21-dimethyl-22-(3-methylnona-1,3,5,8-tetraenyl)-1-oxacyclodocosa-7,16,19-trien-2-one?
The canonical SMILES for 4,6,10,14-tetrahydroxy-12,21-dimethyl-22-(3-methylnona-1,3,5,8-tetraenyl)-1-oxacyclodocosa-7,16,19-trien-2-one is C=CCC=CC=C(C)C=CC1OC(=O)CC(O)CC(O)C=CCC(O)CC(C)CC(O)CC=CCC=CC1C.
What is the InChIKey of 4,6,10,14-tetrahydroxy-12,21-dimethyl-22-(3-methylnona-1,3,5,8-tetraenyl)-1-oxacyclodocosa-7,16,19-trien-2-one?
The InChIKey is UAMWSMPMWGFABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O6/c1-5-6-7-10-14-25(2)19-20-32-27(4)15-11-8-9-12-16-28(34)21-26(3)22-29(35)17-13-18-30(36)23-31(37)24-33(38)39-32/h5,7,9-15,18-20,26-32,34-37H,1,6,8,16-17,21-24H2,2-4H3.
What are the key properties of 4,6,10,14-tetrahydroxy-12,21-dimethyl-22-(3-methylnona-1,3,5,8-tetraenyl)-1-oxacyclodocosa-7,16,19-trien-2-one?
4,6,10,14-tetrahydroxy-12,21-dimethyl-22-(3-methylnona-1,3,5,8-tetraenyl)-1-oxacyclodocosa-7,16,19-trien-2-one has a molecular weight of 542.76 g/mol, XLogP of 5.66, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,10,14-tetrahydroxy-12,21-dimethyl-22-(3-methylnona-1,3,5,8-tetraenyl)-1-oxacyclodocosa-7,16,19-trien-2-one is sourced from PubChem (CID 75181288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).