(9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione

C57H104O6 — CID 170434122

About (9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione

(9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione (PubChem CID 170434122) has the molecular formula C57H104O6 and a molecular weight of 885.45 g/mol. Its IUPAC name is (9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione.

Molecular Properties

• Compound Name: (9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione
• PubChem CID: 170434122
• Molecular Formula: C57H104O6
• Molecular Weight: 885.45 g/mol
• Exact Mass: 884.78
• IUPAC Name: (9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)C(O)C(O)(C(=O)CCCCCCC/C=C\CCCCCCCC)C(O)C(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52(58)55(61)57(63,54(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56(62)53(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,55-56,61-63H,4-24,31-51H2,1-3H3/b28-25-,29-26-,30-27-
• InChIKey: YHMKSMZXCANBLR-IUPFWZBJSA-N
• XLogP: 16.26
• TPSA: 111.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.45
LogP ≤ 5	16.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 (9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione?

The IUPAC name of (9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione (CID 170434122) is (9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione.

What is the SMILES notation for (9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione?

The canonical SMILES for (9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione is CCCCCCCC/C=C\CCCCCCCC(=O)C(O)C(O)(C(=O)CCCCCCC/C=C\CCCCCCCC)C(O)C(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of (9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione?

The InChIKey is YHMKSMZXCANBLR-IUPFWZBJSA-N. The full InChI is InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52(58)55(61)57(63,54(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56(62)53(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,55-56,61-63H,4-24,31-51H2,1-3H3/b28-25-,29-26-,30-27-.

What are the key properties of (9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione?

(9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione has a molecular weight of 885.45 g/mol, XLogP of 16.26, 50 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione is sourced from PubChem (CID 170434122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).