sodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-1-methyl-5-oxo-2H-pyrrol-3-olate

C27H34NNaO9 — CID 23703105

IUPACsodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-1-methyl-5-oxo-2H-pyrrol-3-olate
SMILESCOC(=O)C1C(C)OC2(C)CC(=O)C3OC12OC(C(C)/C=C(C)/C=C/C(=O)C1=C([O-])CN(C)C1=O)C3C.[Na+]
InChIInChI=1S/C27H35NO9.Na/c1-13(8-9-17(29)20-19(31)12-28(6)24(20)32)10-14(2)22-15(3)23-18(30)11-26(5)27(36-22,37-23)21(16(4)35-26)25(33)34-7;/h8-10,14-16,21-23,31H,11-12H2,1-7H3;/q;+1/p-1/b9-8+,13-10+;
InChIKeyHKDXPHZZLFBZGH-VQLSARQJSA-M
MW539.56 g/mol
LogP-2.16
Rot. Bonds6

About sodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-1-methyl-5-oxo-2H-pyrrol-3-olate

sodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-1-methyl-5-oxo-2H-pyrrol-3-olate (PubChem CID 23703105) has the molecular formula C27H34NNaO9 and a molecular weight of 539.56 g/mol. Its IUPAC name is sodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-1-methyl-5-oxo-2H-pyrrol-3-olate.

Molecular Properties

Compound Namesodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-1-methyl-5-oxo-2H-pyrrol-3-olate
PubChem CID23703105
Molecular FormulaC27H34NNaO9
Molecular Weight539.56 g/mol
Exact Mass539.21
IUPAC Namesodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-1-methyl-5-oxo-2H-pyrrol-3-olate
SMILESCOC(=O)C1C(C)OC2(C)CC(=O)C3OC12OC(C(C)/C=C(C)/C=C/C(=O)C1=C([O-])CN(C)C1=O)C3C.[Na+]
InChIInChI=1S/C27H35NO9.Na/c1-13(8-9-17(29)20-19(31)12-28(6)24(20)32)10-14(2)22-15(3)23-18(30)11-26(5)27(36-22,37-23)21(16(4)35-26)25(33)34-7;/h8-10,14-16,21-23,31H,11-12H2,1-7H3;/q;+1/p-1/b9-8+,13-10+;
InChIKeyHKDXPHZZLFBZGH-VQLSARQJSA-M
XLogP-2.16
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 5-2.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze sodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-1-methyl-5-oxo-2H-pyrrol-3-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-1-methyl-5-oxo-2H-pyrrol-3-olate?
The IUPAC name of sodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-1-methyl-5-oxo-2H-pyrrol-3-olate (CID 23703105) is sodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-1-methyl-5-oxo-2H-pyrrol-3-olate.
What is the SMILES notation for sodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-1-methyl-5-oxo-2H-pyrrol-3-olate?
The canonical SMILES for sodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-1-methyl-5-oxo-2H-pyrrol-3-olate is COC(=O)C1C(C)OC2(C)CC(=O)C3OC12OC(C(C)/C=C(C)/C=C/C(=O)C1=C([O-])CN(C)C1=O)C3C.[Na+].
What is the InChIKey of sodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-1-methyl-5-oxo-2H-pyrrol-3-olate?
The InChIKey is HKDXPHZZLFBZGH-VQLSARQJSA-M. The full InChI is InChI=1S/C27H35NO9.Na/c1-13(8-9-17(29)20-19(31)12-28(6)24(20)32)10-14(2)22-15(3)23-18(30)11-26(5)27(36-22,37-23)21(16(4)35-26)25(33)34-7;/h8-10,14-16,21-23,31H,11-12H2,1-7H3;/q;+1/p-1/b9-8+,13-10+;.
What are the key properties of sodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-1-methyl-5-oxo-2H-pyrrol-3-olate?
sodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-1-methyl-5-oxo-2H-pyrrol-3-olate has a molecular weight of 539.56 g/mol, XLogP of -2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-1-methyl-5-oxo-2H-pyrrol-3-olate is sourced from PubChem (CID 23703105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).