(4E,8E,10E,12E,14E,16E,18E)-6,20-dihydroxy-4,18-dimethyl-21-[(10Z,12E)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoic acid

C49H76O11 — CID 16736882

About (4E,8E,10E,12E,14E,16E,18E)-6,20-dihydroxy-4,18-dimethyl-21-[(10Z,12E)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoic acid

(4E,8E,10E,12E,14E,16E,18E)-6,20-dihydroxy-4,18-dimethyl-21-[(10Z,12E)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoic acid (PubChem CID 16736882) has the molecular formula C49H76O11 and a molecular weight of 841.14 g/mol. Its IUPAC name is (4E,8E,10E,12E,14E,16E,18E)-6,20-dihydroxy-4,18-dimethyl-21-[(10Z,12E)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoic acid.

Molecular Properties

• Compound Name: (4E,8E,10E,12E,14E,16E,18E)-6,20-dihydroxy-4,18-dimethyl-21-[(10Z,12E)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoic acid
• PubChem CID: 16736882
• Molecular Formula: C49H76O11
• Molecular Weight: 841.14 g/mol
• Exact Mass: 840.54
• IUPAC Name: (4E,8E,10E,12E,14E,16E,18E)-6,20-dihydroxy-4,18-dimethyl-21-[(10Z,12E)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoic acid
• SMILES: COC1C/C=C/C=C/CC(C)C(O)C(C)C(O)C(C)C(O)CC(=O)OC(C(C)C(O)/C=C(C)/C=C/C=C/C=C/C=C/C=C/CC(O)/C=C(\C)CCC(=O)O)CC(O)CCC1
• InChI: InChI=1S/C49H76O11/c1-34(22-17-13-11-9-8-10-12-14-19-24-40(50)30-35(2)28-29-46(54)55)31-43(52)37(4)45-32-41(51)25-21-27-42(59-7)26-20-16-15-18-23-36(3)48(57)39(6)49(58)38(5)44(53)33-47(56)60-45/h8-20,22,30-31,36-45,48-53,57-58H,21,23-29,32-33H2,1-7H3,(H,54,55)/b9-8+,12-10+,13-11+,18-15+,19-14+,20-16+,22-17+,34-31+,35-30+
• InChIKey: VHPBIOVAVQXSJO-NSWCCWKCSA-N
• XLogP: 7.41
• TPSA: 194.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.14
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E,8E,10E,12E,14E,16E,18E)-6,20-dihydroxy-4,18-dimethyl-21-[(10Z,12E)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoic acid?

The IUPAC name of (4E,8E,10E,12E,14E,16E,18E)-6,20-dihydroxy-4,18-dimethyl-21-[(10Z,12E)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoic acid (CID 16736882) is (4E,8E,10E,12E,14E,16E,18E)-6,20-dihydroxy-4,18-dimethyl-21-[(10Z,12E)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoic acid.

What is the SMILES notation for (4E,8E,10E,12E,14E,16E,18E)-6,20-dihydroxy-4,18-dimethyl-21-[(10Z,12E)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoic acid?

The canonical SMILES for (4E,8E,10E,12E,14E,16E,18E)-6,20-dihydroxy-4,18-dimethyl-21-[(10Z,12E)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoic acid is COC1C/C=C/C=C/CC(C)C(O)C(C)C(O)C(C)C(O)CC(=O)OC(C(C)C(O)/C=C(C)/C=C/C=C/C=C/C=C/C=C/CC(O)/C=C(\C)CCC(=O)O)CC(O)CCC1.

What is the InChIKey of (4E,8E,10E,12E,14E,16E,18E)-6,20-dihydroxy-4,18-dimethyl-21-[(10Z,12E)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoic acid?

The InChIKey is VHPBIOVAVQXSJO-NSWCCWKCSA-N. The full InChI is InChI=1S/C49H76O11/c1-34(22-17-13-11-9-8-10-12-14-19-24-40(50)30-35(2)28-29-46(54)55)31-43(52)37(4)45-32-41(51)25-21-27-42(59-7)26-20-16-15-18-23-36(3)48(57)39(6)49(58)38(5)44(53)33-47(56)60-45/h8-20,22,30-31,36-45,48-53,57-58H,21,23-29,32-33H2,1-7H3,(H,54,55)/b9-8+,12-10+,13-11+,18-15+,19-14+,20-16+,22-17+,34-31+,35-30+.

What are the key properties of (4E,8E,10E,12E,14E,16E,18E)-6,20-dihydroxy-4,18-dimethyl-21-[(10Z,12E)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoic acid?

(4E,8E,10E,12E,14E,16E,18E)-6,20-dihydroxy-4,18-dimethyl-21-[(10Z,12E)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoic acid has a molecular weight of 841.14 g/mol, XLogP of 7.41, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,8E,10E,12E,14E,16E,18E)-6,20-dihydroxy-4,18-dimethyl-21-[(10Z,12E)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoic acid is sourced from PubChem (CID 16736882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).