(19E)-28-hydroxy-5,13,17,26-tetramethylspiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-11,23-dione

C29H36O9 — CID 172706874

About (19E)-28-hydroxy-5,13,17,26-tetramethylspiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-11,23-dione

(19E)-28-hydroxy-5,13,17,26-tetramethylspiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-11,23-dione (PubChem CID 172706874) has the molecular formula C29H36O9 and a molecular weight of 528.60 g/mol. Its IUPAC name is (19E)-28-hydroxy-5,13,17,26-tetramethylspiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-11,23-dione.

Molecular Properties

• Compound Name: (19E)-28-hydroxy-5,13,17,26-tetramethylspiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-11,23-dione
• PubChem CID: 172706874
• Molecular Formula: C29H36O9
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.24
• IUPAC Name: (19E)-28-hydroxy-5,13,17,26-tetramethylspiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-11,23-dione
• SMILES: CC1=CC2OC3C(O)C4OC(=O)C=C/C=C\C5OC(CC(C)=CC(=O)OCC2(CC1)C4(C)C31CO1)OC5C
• InChI: InChI=1S/C29H36O9/c1-16-9-10-28-14-33-22(31)12-17(2)13-23-35-18(3)19(36-23)7-5-6-8-21(30)38-25-24(32)26(37-20(28)11-16)29(15-34-29)27(25,28)4/h5-8,11-12,18-20,23-26,32H,9-10,13-15H2,1-4H3/b7-5-,8-6?,17-12?
• InChIKey: DRYUAYDRFAXIBH-ZNAXLOEBSA-N
• XLogP: 2.68
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (19E)-28-hydroxy-5,13,17,26-tetramethylspiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-11,23-dione?

The IUPAC name of (19E)-28-hydroxy-5,13,17,26-tetramethylspiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-11,23-dione (CID 172706874) is (19E)-28-hydroxy-5,13,17,26-tetramethylspiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-11,23-dione.

What is the SMILES notation for (19E)-28-hydroxy-5,13,17,26-tetramethylspiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-11,23-dione?

The canonical SMILES for (19E)-28-hydroxy-5,13,17,26-tetramethylspiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-11,23-dione is CC1=CC2OC3C(O)C4OC(=O)C=C/C=C\C5OC(CC(C)=CC(=O)OCC2(CC1)C4(C)C31CO1)OC5C.

What is the InChIKey of (19E)-28-hydroxy-5,13,17,26-tetramethylspiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-11,23-dione?

The InChIKey is DRYUAYDRFAXIBH-ZNAXLOEBSA-N. The full InChI is InChI=1S/C29H36O9/c1-16-9-10-28-14-33-22(31)12-17(2)13-23-35-18(3)19(36-23)7-5-6-8-21(30)38-25-24(32)26(37-20(28)11-16)29(15-34-29)27(25,28)4/h5-8,11-12,18-20,23-26,32H,9-10,13-15H2,1-4H3/b7-5-,8-6?,17-12?.

What are the key properties of (19E)-28-hydroxy-5,13,17,26-tetramethylspiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-11,23-dione?

(19E)-28-hydroxy-5,13,17,26-tetramethylspiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-11,23-dione has a molecular weight of 528.60 g/mol, XLogP of 2.68, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (19E)-28-hydroxy-5,13,17,26-tetramethylspiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-11,23-dione is sourced from PubChem (CID 172706874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).