(3E,7E,15E)-10,17,19,22,23-pentahydroxy-9-methoxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione

C33H54O9 — CID 42628602

About (3E,7E,15E)-10,17,19,22,23-pentahydroxy-9-methoxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione

(3E,7E,15E)-10,17,19,22,23-pentahydroxy-9-methoxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione (PubChem CID 42628602) has the molecular formula C33H54O9 and a molecular weight of 594.79 g/mol. Its IUPAC name is (3E,7E,15E)-10,17,19,22,23-pentahydroxy-9-methoxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione.

Molecular Properties

• Compound Name: (3E,7E,15E)-10,17,19,22,23-pentahydroxy-9-methoxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione
• PubChem CID: 42628602
• Molecular Formula: C33H54O9
• Molecular Weight: 594.79 g/mol
• Exact Mass: 594.38
• IUPAC Name: (3E,7E,15E)-10,17,19,22,23-pentahydroxy-9-methoxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione
• SMILES: C=C1/C=C(\C)C(C)(O)CC(O)CC(=O)C(O)C(O)C(C)CC(C)OC(=O)/C(C)=C/CC/C=C/C(OC)C(O)CC(C)C1
• InChI: InChI=1S/C33H54O9/c1-20-14-21(2)16-27(35)29(41-8)13-11-9-10-12-22(3)32(39)42-25(6)17-23(4)30(37)31(38)28(36)18-26(34)19-33(7,40)24(5)15-20/h11-13,15,21,23,25-27,29-31,34-35,37-38,40H,1,9-10,14,16-19H2,2-8H3/b13-11+,22-12+,24-15+
• InChIKey: ROXBIOKRBVVCGL-COEXCEQZSA-N
• XLogP: 3.72
• TPSA: 153.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.79
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,7E,15E)-10,17,19,22,23-pentahydroxy-9-methoxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione?

The IUPAC name of (3E,7E,15E)-10,17,19,22,23-pentahydroxy-9-methoxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione (CID 42628602) is (3E,7E,15E)-10,17,19,22,23-pentahydroxy-9-methoxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione.

What is the SMILES notation for (3E,7E,15E)-10,17,19,22,23-pentahydroxy-9-methoxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione?

The canonical SMILES for (3E,7E,15E)-10,17,19,22,23-pentahydroxy-9-methoxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione is C=C1/C=C(\C)C(C)(O)CC(O)CC(=O)C(O)C(O)C(C)CC(C)OC(=O)/C(C)=C/CC/C=C/C(OC)C(O)CC(C)C1.

What is the InChIKey of (3E,7E,15E)-10,17,19,22,23-pentahydroxy-9-methoxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione?

The InChIKey is ROXBIOKRBVVCGL-COEXCEQZSA-N. The full InChI is InChI=1S/C33H54O9/c1-20-14-21(2)16-27(35)29(41-8)13-11-9-10-12-22(3)32(39)42-25(6)17-23(4)30(37)31(38)28(36)18-26(34)19-33(7,40)24(5)15-20/h11-13,15,21,23,25-27,29-31,34-35,37-38,40H,1,9-10,14,16-19H2,2-8H3/b13-11+,22-12+,24-15+.

What are the key properties of (3E,7E,15E)-10,17,19,22,23-pentahydroxy-9-methoxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione?

(3E,7E,15E)-10,17,19,22,23-pentahydroxy-9-methoxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione has a molecular weight of 594.79 g/mol, XLogP of 3.72, 1 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,7E,15E)-10,17,19,22,23-pentahydroxy-9-methoxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione is sourced from PubChem (CID 42628602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).