25-hydroxy-10,16-dimethylspiro[2,5,13,18,27,31-hexaoxaheptacyclo[22.4.3.114,17.01,3.07,12.07,16.024,28]dotriaconta-10,20,22-triene-15,2'-oxirane]-4,19,26-trione

C29H32O11 — CID 162978855

About 25-hydroxy-10,16-dimethylspiro[2,5,13,18,27,31-hexaoxaheptacyclo[22.4.3.114,17.01,3.07,12.07,16.024,28]dotriaconta-10,20,22-triene-15,2'-oxirane]-4,19,26-trione

25-hydroxy-10,16-dimethylspiro[2,5,13,18,27,31-hexaoxaheptacyclo[22.4.3.114,17.01,3.07,12.07,16.024,28]dotriaconta-10,20,22-triene-15,2'-oxirane]-4,19,26-trione (PubChem CID 162978855) has the molecular formula C29H32O11 and a molecular weight of 556.56 g/mol. Its IUPAC name is 25-hydroxy-10,16-dimethylspiro[2,5,13,18,27,31-hexaoxaheptacyclo[22.4.3.114,17.01,3.07,12.07,16.024,28]dotriaconta-10,20,22-triene-15,2'-oxirane]-4,19,26-trione.

Molecular Properties

• Compound Name: 25-hydroxy-10,16-dimethylspiro[2,5,13,18,27,31-hexaoxaheptacyclo[22.4.3.114,17.01,3.07,12.07,16.024,28]dotriaconta-10,20,22-triene-15,2'-oxirane]-4,19,26-trione
• PubChem CID: 162978855
• Molecular Formula: C29H32O11
• Molecular Weight: 556.56 g/mol
• Exact Mass: 556.19
• IUPAC Name: 25-hydroxy-10,16-dimethylspiro[2,5,13,18,27,31-hexaoxaheptacyclo[22.4.3.114,17.01,3.07,12.07,16.024,28]dotriaconta-10,20,22-triene-15,2'-oxirane]-4,19,26-trione
• SMILES: CC1=CC2OC3CC4OC(=O)C=CC=CC56OCCC7(OC7C(=O)OCC2(CC1)C4(C)C31CO1)C5OC(=O)C6O
• InChI: InChI=1S/C29H32O11/c1-15-6-8-26-13-34-23(33)21-28(40-21)9-10-35-27(20(31)22(32)39-24(27)28)7-4-3-5-19(30)38-16-12-18(37-17(26)11-15)29(14-36-29)25(16,26)2/h3-5,7,11,16-18,20-21,24,31H,6,8-10,12-14H2,1-2H3
• InChIKey: CITZZDPFYHUTBE-UHFFFAOYSA-N
• XLogP: 0.82
• TPSA: 142.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 25-hydroxy-10,16-dimethylspiro[2,5,13,18,27,31-hexaoxaheptacyclo[22.4.3.114,17.01,3.07,12.07,16.024,28]dotriaconta-10,20,22-triene-15,2'-oxirane]-4,19,26-trione?

The IUPAC name of 25-hydroxy-10,16-dimethylspiro[2,5,13,18,27,31-hexaoxaheptacyclo[22.4.3.114,17.01,3.07,12.07,16.024,28]dotriaconta-10,20,22-triene-15,2'-oxirane]-4,19,26-trione (CID 162978855) is 25-hydroxy-10,16-dimethylspiro[2,5,13,18,27,31-hexaoxaheptacyclo[22.4.3.114,17.01,3.07,12.07,16.024,28]dotriaconta-10,20,22-triene-15,2'-oxirane]-4,19,26-trione.

What is the SMILES notation for 25-hydroxy-10,16-dimethylspiro[2,5,13,18,27,31-hexaoxaheptacyclo[22.4.3.114,17.01,3.07,12.07,16.024,28]dotriaconta-10,20,22-triene-15,2'-oxirane]-4,19,26-trione?

The canonical SMILES for 25-hydroxy-10,16-dimethylspiro[2,5,13,18,27,31-hexaoxaheptacyclo[22.4.3.114,17.01,3.07,12.07,16.024,28]dotriaconta-10,20,22-triene-15,2'-oxirane]-4,19,26-trione is CC1=CC2OC3CC4OC(=O)C=CC=CC56OCCC7(OC7C(=O)OCC2(CC1)C4(C)C31CO1)C5OC(=O)C6O.

What is the InChIKey of 25-hydroxy-10,16-dimethylspiro[2,5,13,18,27,31-hexaoxaheptacyclo[22.4.3.114,17.01,3.07,12.07,16.024,28]dotriaconta-10,20,22-triene-15,2'-oxirane]-4,19,26-trione?

The InChIKey is CITZZDPFYHUTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O11/c1-15-6-8-26-13-34-23(33)21-28(40-21)9-10-35-27(20(31)22(32)39-24(27)28)7-4-3-5-19(30)38-16-12-18(37-17(26)11-15)29(14-36-29)25(16,26)2/h3-5,7,11,16-18,20-21,24,31H,6,8-10,12-14H2,1-2H3.

What are the key properties of 25-hydroxy-10,16-dimethylspiro[2,5,13,18,27,31-hexaoxaheptacyclo[22.4.3.114,17.01,3.07,12.07,16.024,28]dotriaconta-10,20,22-triene-15,2'-oxirane]-4,19,26-trione?

25-hydroxy-10,16-dimethylspiro[2,5,13,18,27,31-hexaoxaheptacyclo[22.4.3.114,17.01,3.07,12.07,16.024,28]dotriaconta-10,20,22-triene-15,2'-oxirane]-4,19,26-trione has a molecular weight of 556.56 g/mol, XLogP of 0.82, 0 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 25-hydroxy-10,16-dimethylspiro[2,5,13,18,27,31-hexaoxaheptacyclo[22.4.3.114,17.01,3.07,12.07,16.024,28]dotriaconta-10,20,22-triene-15,2'-oxirane]-4,19,26-trione is sourced from PubChem (CID 162978855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).