3,4,5-trihydroxy-6-[3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxane-2-carboxylic acid

C47H82O11 — CID 138300147

About 3,4,5-trihydroxy-6-[3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxane-2-carboxylic acid (PubChem CID 138300147) has the molecular formula C47H82O11 and a molecular weight of 823.16 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3,4,5-trihydroxy-6-[3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxane-2-carboxylic acid
• PubChem CID: 138300147
• Molecular Formula: C47H82O11
• Molecular Weight: 823.16 g/mol
• Exact Mass: 822.59
• IUPAC Name: 3,4,5-trihydroxy-6-[3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxane-2-carboxylic acid
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C47H82O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(48)55-37-39(38-56-47-44(52)42(50)43(51)45(58-47)46(53)54)57-41(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19-22,39,42-45,47,50-52H,3-12,14,16-18,23-38H2,1-2H3,(H,53,54)/b15-13-,21-19-,22-20-
• InChIKey: XTKHKWLBCGYVTB-YVFFZHSKSA-N
• XLogP: 9.98
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.16
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxane-2-carboxylic acid?

The IUPAC name of 3,4,5-trihydroxy-6-[3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxane-2-carboxylic acid (CID 138300147) is 3,4,5-trihydroxy-6-[3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxane-2-carboxylic acid.

What is the SMILES notation for 3,4,5-trihydroxy-6-[3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxane-2-carboxylic acid?

The canonical SMILES for 3,4,5-trihydroxy-6-[3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxane-2-carboxylic acid is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of 3,4,5-trihydroxy-6-[3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxane-2-carboxylic acid?

The InChIKey is XTKHKWLBCGYVTB-YVFFZHSKSA-N. The full InChI is InChI=1S/C47H82O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(48)55-37-39(38-56-47-44(52)42(50)43(51)45(58-47)46(53)54)57-41(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19-22,39,42-45,47,50-52H,3-12,14,16-18,23-38H2,1-2H3,(H,53,54)/b15-13-,21-19-,22-20-.

What are the key properties of 3,4,5-trihydroxy-6-[3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxane-2-carboxylic acid?

3,4,5-trihydroxy-6-[3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxane-2-carboxylic acid has a molecular weight of 823.16 g/mol, XLogP of 9.98, 38 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trihydroxy-6-[3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 138300147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).