19-but-1-enyl-15-hydroxy-7-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

C34H50O9 — CID 162902013

About 19-but-1-enyl-15-hydroxy-7-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

19-but-1-enyl-15-hydroxy-7-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (PubChem CID 162902013) has the molecular formula C34H50O9 and a molecular weight of 602.77 g/mol. Its IUPAC name is 19-but-1-enyl-15-hydroxy-7-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione.

Molecular Properties

• Compound Name: 19-but-1-enyl-15-hydroxy-7-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
• PubChem CID: 162902013
• Molecular Formula: C34H50O9
• Molecular Weight: 602.77 g/mol
• Exact Mass: 602.35
• IUPAC Name: 19-but-1-enyl-15-hydroxy-7-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
• SMILES: CCC=CC1CCCC(O)C(C)C(=O)C2=CC3C(C=CC4CC(OC5OC(C)C(OC)C(O)C5OC)CC43)C2CC(=O)O1
• InChI: InChI=1S/C34H50O9/c1-6-7-9-21-10-8-11-28(35)18(2)30(37)27-16-25-23(26(27)17-29(36)42-21)13-12-20-14-22(15-24(20)25)43-34-33(40-5)31(38)32(39-4)19(3)41-34/h7,9,12-13,16,18-26,28,31-35,38H,6,8,10-11,14-15,17H2,1-5H3
• InChIKey: AWOCISVPXCEUEW-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.77
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-but-1-enyl-15-hydroxy-7-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?

The IUPAC name of 19-but-1-enyl-15-hydroxy-7-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (CID 162902013) is 19-but-1-enyl-15-hydroxy-7-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione.

What is the SMILES notation for 19-but-1-enyl-15-hydroxy-7-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?

The canonical SMILES for 19-but-1-enyl-15-hydroxy-7-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is CCC=CC1CCCC(O)C(C)C(=O)C2=CC3C(C=CC4CC(OC5OC(C)C(OC)C(O)C5OC)CC43)C2CC(=O)O1.

What is the InChIKey of 19-but-1-enyl-15-hydroxy-7-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?

The InChIKey is AWOCISVPXCEUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O9/c1-6-7-9-21-10-8-11-28(35)18(2)30(37)27-16-25-23(26(27)17-29(36)42-21)13-12-20-14-22(15-24(20)25)43-34-33(40-5)31(38)32(39-4)19(3)41-34/h7,9,12-13,16,18-26,28,31-35,38H,6,8,10-11,14-15,17H2,1-5H3.

What are the key properties of 19-but-1-enyl-15-hydroxy-7-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?

19-but-1-enyl-15-hydroxy-7-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione has a molecular weight of 602.77 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 19-but-1-enyl-15-hydroxy-7-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is sourced from PubChem (CID 162902013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).