(22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) dihydrogen phosphate

C32H53O9P — CID 123976743

About (22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) dihydrogen phosphate

(22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) dihydrogen phosphate (PubChem CID 123976743) has the molecular formula C32H53O9P and a molecular weight of 612.74 g/mol. Its IUPAC name is (22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) dihydrogen phosphate.

Molecular Properties

• Compound Name: (22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) dihydrogen phosphate
• PubChem CID: 123976743
• Molecular Formula: C32H53O9P
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.34
• IUPAC Name: (22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) dihydrogen phosphate
• SMILES: C=CC=CC(C)C1OC(=O)C=CC=CC(C)C(O)CC(OP(=O)(O)O)C=CC(C)C(O)C(C)CC(C)CCC(O)C1C
• InChI: InChI=1S/C32H53O9P/c1-8-9-12-24(5)32-26(7)28(33)18-15-21(2)19-25(6)31(36)23(4)16-17-27(41-42(37,38)39)20-29(34)22(3)13-10-11-14-30(35)40-32/h8-14,16-17,21-29,31-34,36H,1,15,18-20H2,2-7H3,(H2,37,38,39)
• InChIKey: XDGHMZUSXOYJDI-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 153.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) dihydrogen phosphate?

The IUPAC name of (22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) dihydrogen phosphate (CID 123976743) is (22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) dihydrogen phosphate.

What is the SMILES notation for (22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) dihydrogen phosphate?

The canonical SMILES for (22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) dihydrogen phosphate is C=CC=CC(C)C1OC(=O)C=CC=CC(C)C(O)CC(OP(=O)(O)O)C=CC(C)C(O)C(C)CC(C)CCC(O)C1C.

What is the InChIKey of (22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) dihydrogen phosphate?

The InChIKey is XDGHMZUSXOYJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53O9P/c1-8-9-12-24(5)32-26(7)28(33)18-15-21(2)19-25(6)31(36)23(4)16-17-27(41-42(37,38)39)20-29(34)22(3)13-10-11-14-30(35)40-32/h8-14,16-17,21-29,31-34,36H,1,15,18-20H2,2-7H3,(H2,37,38,39).

What are the key properties of (22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) dihydrogen phosphate?

(22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) dihydrogen phosphate has a molecular weight of 612.74 g/mol, XLogP of 5.26, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) dihydrogen phosphate is sourced from PubChem (CID 123976743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).