(6Z,9Z,20S,21S,22S,23S,33Z,36Z)-19,20,21,22,23,24-hexahydroxy-19,24-bis[(9Z,12Z)-octadeca-9,12-dienoyl]dotetraconta-6,9,33,36-tetraene-18,25-dione

C78H134O10 — CID 140810753

About (6Z,9Z,20S,21S,22S,23S,33Z,36Z)-19,20,21,22,23,24-hexahydroxy-19,24-bis[(9Z,12Z)-octadeca-9,12-dienoyl]dotetraconta-6,9,33,36-tetraene-18,25-dione

(6Z,9Z,20S,21S,22S,23S,33Z,36Z)-19,20,21,22,23,24-hexahydroxy-19,24-bis[(9Z,12Z)-octadeca-9,12-dienoyl]dotetraconta-6,9,33,36-tetraene-18,25-dione (PubChem CID 140810753) has the molecular formula C78H134O10 and a molecular weight of 1231.92 g/mol. Its IUPAC name is (6Z,9Z,20S,21S,22S,23S,33Z,36Z)-19,20,21,22,23,24-hexahydroxy-19,24-bis[(9Z,12Z)-octadeca-9,12-dienoyl]dotetraconta-6,9,33,36-tetraene-18,25-dione.

Molecular Properties

• Compound Name: (6Z,9Z,20S,21S,22S,23S,33Z,36Z)-19,20,21,22,23,24-hexahydroxy-19,24-bis[(9Z,12Z)-octadeca-9,12-dienoyl]dotetraconta-6,9,33,36-tetraene-18,25-dione
• PubChem CID: 140810753
• Molecular Formula: C78H134O10
• Molecular Weight: 1231.92 g/mol
• Exact Mass: 1231.00
• IUPAC Name: (6Z,9Z,20S,21S,22S,23S,33Z,36Z)-19,20,21,22,23,24-hexahydroxy-19,24-bis[(9Z,12Z)-octadeca-9,12-dienoyl]dotetraconta-6,9,33,36-tetraene-18,25-dione
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)C(O)(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C78H134O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69(79)77(87,70(80)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)75(85)73(83)74(84)76(86)78(88,71(81)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72(82)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h21-28,33-40,73-76,83-88H,5-20,29-32,41-68H2,1-4H3/b25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-/t73-,74-,75-,76-/m0/s1
• InChIKey: CGGNHKZCKLOBBZ-AZHYQFPFSA-N
• XLogP: 19.42
• TPSA: 189.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 65
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.92
LogP ≤ 5	19.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z,9Z,20S,21S,22S,23S,33Z,36Z)-19,20,21,22,23,24-hexahydroxy-19,24-bis[(9Z,12Z)-octadeca-9,12-dienoyl]dotetraconta-6,9,33,36-tetraene-18,25-dione?

The IUPAC name of (6Z,9Z,20S,21S,22S,23S,33Z,36Z)-19,20,21,22,23,24-hexahydroxy-19,24-bis[(9Z,12Z)-octadeca-9,12-dienoyl]dotetraconta-6,9,33,36-tetraene-18,25-dione (CID 140810753) is (6Z,9Z,20S,21S,22S,23S,33Z,36Z)-19,20,21,22,23,24-hexahydroxy-19,24-bis[(9Z,12Z)-octadeca-9,12-dienoyl]dotetraconta-6,9,33,36-tetraene-18,25-dione.

What is the SMILES notation for (6Z,9Z,20S,21S,22S,23S,33Z,36Z)-19,20,21,22,23,24-hexahydroxy-19,24-bis[(9Z,12Z)-octadeca-9,12-dienoyl]dotetraconta-6,9,33,36-tetraene-18,25-dione?

The canonical SMILES for (6Z,9Z,20S,21S,22S,23S,33Z,36Z)-19,20,21,22,23,24-hexahydroxy-19,24-bis[(9Z,12Z)-octadeca-9,12-dienoyl]dotetraconta-6,9,33,36-tetraene-18,25-dione is CCCCC/C=C\C/C=C\CCCCCCCC(=O)C(O)(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of (6Z,9Z,20S,21S,22S,23S,33Z,36Z)-19,20,21,22,23,24-hexahydroxy-19,24-bis[(9Z,12Z)-octadeca-9,12-dienoyl]dotetraconta-6,9,33,36-tetraene-18,25-dione?

The InChIKey is CGGNHKZCKLOBBZ-AZHYQFPFSA-N. The full InChI is InChI=1S/C78H134O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69(79)77(87,70(80)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)75(85)73(83)74(84)76(86)78(88,71(81)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72(82)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h21-28,33-40,73-76,83-88H,5-20,29-32,41-68H2,1-4H3/b25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-/t73-,74-,75-,76-/m0/s1.

What are the key properties of (6Z,9Z,20S,21S,22S,23S,33Z,36Z)-19,20,21,22,23,24-hexahydroxy-19,24-bis[(9Z,12Z)-octadeca-9,12-dienoyl]dotetraconta-6,9,33,36-tetraene-18,25-dione?

(6Z,9Z,20S,21S,22S,23S,33Z,36Z)-19,20,21,22,23,24-hexahydroxy-19,24-bis[(9Z,12Z)-octadeca-9,12-dienoyl]dotetraconta-6,9,33,36-tetraene-18,25-dione has a molecular weight of 1231.92 g/mol, XLogP of 19.42, 65 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z,9Z,20S,21S,22S,23S,33Z,36Z)-19,20,21,22,23,24-hexahydroxy-19,24-bis[(9Z,12Z)-octadeca-9,12-dienoyl]dotetraconta-6,9,33,36-tetraene-18,25-dione is sourced from PubChem (CID 140810753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).