2-[(1S,2S,4R,8R,9R,12R)-11-ethoxycarbonyl-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl]-3-(1-methylimidazol-4-yl)prop-2-enoic acid

C29H38N2O6 — CID 57123526

IUPAC2-[(1S,2S,4R,8R,9R,12R)-11-ethoxycarbonyl-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl]-3-(1-methylimidazol-4-yl)prop-2-enoic acid
SMILESCCOC(=O)C1=C[C@H]2[C@@H](C(C)C)CC=C(C)[C@@H]2C[C@@H](C(=Cc2cn(C)cn2)C(=O)O)[C@]2(C)C=C[C@@]1(O)O2
InChIInChI=1S/C29H38N2O6/c1-7-36-27(34)25-14-22-20(17(2)3)9-8-18(4)21(22)13-24(28(5)10-11-29(25,35)37-28)23(26(32)33)12-19-15-31(6)16-30-19/h8,10-12,14-17,20-22,24,35H,7,9,13H2,1-6H3,(H,32,33)/t20-,21+,22+,24+,28+,29-/m1/s1
InChIKeyMLHCQFOQAZAXCP-SOESKDTDSA-N
MW510.63 g/mol
LogP4.29
Rot. Bonds6

About 2-[(1S,2S,4R,8R,9R,12R)-11-ethoxycarbonyl-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl]-3-(1-methylimidazol-4-yl)prop-2-enoic acid

2-[(1S,2S,4R,8R,9R,12R)-11-ethoxycarbonyl-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl]-3-(1-methylimidazol-4-yl)prop-2-enoic acid (PubChem CID 57123526) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is 2-[(1S,2S,4R,8R,9R,12R)-11-ethoxycarbonyl-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl]-3-(1-methylimidazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1S,2S,4R,8R,9R,12R)-11-ethoxycarbonyl-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl]-3-(1-methylimidazol-4-yl)prop-2-enoic acid
PubChem CID57123526
Molecular FormulaC29H38N2O6
Molecular Weight510.63 g/mol
Exact Mass510.27
IUPAC Name2-[(1S,2S,4R,8R,9R,12R)-11-ethoxycarbonyl-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl]-3-(1-methylimidazol-4-yl)prop-2-enoic acid
SMILESCCOC(=O)C1=C[C@H]2[C@@H](C(C)C)CC=C(C)[C@@H]2C[C@@H](C(=Cc2cn(C)cn2)C(=O)O)[C@]2(C)C=C[C@@]1(O)O2
InChIInChI=1S/C29H38N2O6/c1-7-36-27(34)25-14-22-20(17(2)3)9-8-18(4)21(22)13-24(28(5)10-11-29(25,35)37-28)23(26(32)33)12-19-15-31(6)16-30-19/h8,10-12,14-17,20-22,24,35H,7,9,13H2,1-6H3,(H,32,33)/t20-,21+,22+,24+,28+,29-/m1/s1
InChIKeyMLHCQFOQAZAXCP-SOESKDTDSA-N
XLogP4.29
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1S,2S,4R,8R,9R,12R)-11-ethoxycarbonyl-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl]-3-(1-methylimidazol-4-yl)prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4R,8R,9R,12R)-11-ethoxycarbonyl-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl]-3-(1-methylimidazol-4-yl)prop-2-enoic acid?
The IUPAC name of 2-[(1S,2S,4R,8R,9R,12R)-11-ethoxycarbonyl-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl]-3-(1-methylimidazol-4-yl)prop-2-enoic acid (CID 57123526) is 2-[(1S,2S,4R,8R,9R,12R)-11-ethoxycarbonyl-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl]-3-(1-methylimidazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for 2-[(1S,2S,4R,8R,9R,12R)-11-ethoxycarbonyl-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl]-3-(1-methylimidazol-4-yl)prop-2-enoic acid?
The canonical SMILES for 2-[(1S,2S,4R,8R,9R,12R)-11-ethoxycarbonyl-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl]-3-(1-methylimidazol-4-yl)prop-2-enoic acid is CCOC(=O)C1=C[C@H]2[C@@H](C(C)C)CC=C(C)[C@@H]2C[C@@H](C(=Cc2cn(C)cn2)C(=O)O)[C@]2(C)C=C[C@@]1(O)O2.
What is the InChIKey of 2-[(1S,2S,4R,8R,9R,12R)-11-ethoxycarbonyl-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl]-3-(1-methylimidazol-4-yl)prop-2-enoic acid?
The InChIKey is MLHCQFOQAZAXCP-SOESKDTDSA-N. The full InChI is InChI=1S/C29H38N2O6/c1-7-36-27(34)25-14-22-20(17(2)3)9-8-18(4)21(22)13-24(28(5)10-11-29(25,35)37-28)23(26(32)33)12-19-15-31(6)16-30-19/h8,10-12,14-17,20-22,24,35H,7,9,13H2,1-6H3,(H,32,33)/t20-,21+,22+,24+,28+,29-/m1/s1.
What are the key properties of 2-[(1S,2S,4R,8R,9R,12R)-11-ethoxycarbonyl-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl]-3-(1-methylimidazol-4-yl)prop-2-enoic acid?
2-[(1S,2S,4R,8R,9R,12R)-11-ethoxycarbonyl-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl]-3-(1-methylimidazol-4-yl)prop-2-enoic acid has a molecular weight of 510.63 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4R,8R,9R,12R)-11-ethoxycarbonyl-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl]-3-(1-methylimidazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 57123526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).