(14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,19-tetraen-15-yl) 2-methylbut-2-enoate

C27H30O10 — CID 73324141

About (14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,19-tetraen-15-yl) 2-methylbut-2-enoate

(14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,19-tetraen-15-yl) 2-methylbut-2-enoate (PubChem CID 73324141) has the molecular formula C27H30O10 and a molecular weight of 514.53 g/mol. Its IUPAC name is (14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,19-tetraen-15-yl) 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: (14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,19-tetraen-15-yl) 2-methylbut-2-enoate
• PubChem CID: 73324141
• Molecular Formula: C27H30O10
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.18
• IUPAC Name: (14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,19-tetraen-15-yl) 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)OC1C(C)(O)C(C)C2OC13CC(=O)C(OC)=C(OC)C31COc3c4c(cc2c31)OCO4
• InChI: InChI=1S/C27H30O10/c1-7-12(2)23(29)36-24-25(4,30)13(3)18-14-8-16-20(35-11-34-16)21-17(14)26(10-33-21)22(32-6)19(31-5)15(28)9-27(24,26)37-18/h7-8,13,18,24,30H,9-11H2,1-6H3
• InChIKey: CFYJAQXOLYNIFQ-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 118.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,19-tetraen-15-yl) 2-methylbut-2-enoate?

The IUPAC name of (14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,19-tetraen-15-yl) 2-methylbut-2-enoate (CID 73324141) is (14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,19-tetraen-15-yl) 2-methylbut-2-enoate.

What is the SMILES notation for (14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,19-tetraen-15-yl) 2-methylbut-2-enoate?

The canonical SMILES for (14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,19-tetraen-15-yl) 2-methylbut-2-enoate is CC=C(C)C(=O)OC1C(C)(O)C(C)C2OC13CC(=O)C(OC)=C(OC)C31COc3c4c(cc2c31)OCO4.

What is the InChIKey of (14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,19-tetraen-15-yl) 2-methylbut-2-enoate?

The InChIKey is CFYJAQXOLYNIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O10/c1-7-12(2)23(29)36-24-25(4,30)13(3)18-14-8-16-20(35-11-34-16)21-17(14)26(10-33-21)22(32-6)19(31-5)15(28)9-27(24,26)37-18/h7-8,13,18,24,30H,9-11H2,1-6H3.

What are the key properties of (14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,19-tetraen-15-yl) 2-methylbut-2-enoate?

(14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,19-tetraen-15-yl) 2-methylbut-2-enoate has a molecular weight of 514.53 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4(21),5(9),10,19-tetraen-15-yl) 2-methylbut-2-enoate is sourced from PubChem (CID 73324141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).