(E)-N-[(E)-3-[(1S,11S,13R,15R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]-3-phenylprop-2-enamide

C27H29NO6 — CID 11488071

IUPAC(E)-N-[(E)-3-[(1S,11S,13R,15R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N/C=C/C[C@H]1C[C@H]2C[C@H](O)C[C@H](Cc3cccc(O)c3C(=O)O1)O2
InChIInChI=1S/C27H29NO6/c29-20-15-22-14-19-8-4-10-24(30)26(19)27(32)34-21(17-23(16-20)33-22)9-5-13-28-25(31)12-11-18-6-2-1-3-7-18/h1-8,10-13,20-23,29-30H,9,14-17H2,(H,28,31)/b12-11+,13-5+/t20-,21+,22+,23-/m1/s1
InChIKeyXQCWQKZFSNIRJM-FQDAFECPSA-N
MW463.53 g/mol
LogP3.51
Rot. Bonds5

About (E)-N-[(E)-3-[(1S,11S,13R,15R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]-3-phenylprop-2-enamide

(E)-N-[(E)-3-[(1S,11S,13R,15R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]-3-phenylprop-2-enamide (PubChem CID 11488071) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is (E)-N-[(E)-3-[(1S,11S,13R,15R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(E)-3-[(1S,11S,13R,15R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]-3-phenylprop-2-enamide
PubChem CID11488071
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Name(E)-N-[(E)-3-[(1S,11S,13R,15R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N/C=C/C[C@H]1C[C@H]2C[C@H](O)C[C@H](Cc3cccc(O)c3C(=O)O1)O2
InChIInChI=1S/C27H29NO6/c29-20-15-22-14-19-8-4-10-24(30)26(19)27(32)34-21(17-23(16-20)33-22)9-5-13-28-25(31)12-11-18-6-2-1-3-7-18/h1-8,10-13,20-23,29-30H,9,14-17H2,(H,28,31)/b12-11+,13-5+/t20-,21+,22+,23-/m1/s1
InChIKeyXQCWQKZFSNIRJM-FQDAFECPSA-N
XLogP3.51
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[(E)-3-[(1S,11S,13R,15R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]-3-phenylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-3-[(1S,11S,13R,15R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(E)-3-[(1S,11S,13R,15R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]-3-phenylprop-2-enamide (CID 11488071) is (E)-N-[(E)-3-[(1S,11S,13R,15R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(E)-3-[(1S,11S,13R,15R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(E)-3-[(1S,11S,13R,15R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)N/C=C/C[C@H]1C[C@H]2C[C@H](O)C[C@H](Cc3cccc(O)c3C(=O)O1)O2.
What is the InChIKey of (E)-N-[(E)-3-[(1S,11S,13R,15R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]-3-phenylprop-2-enamide?
The InChIKey is XQCWQKZFSNIRJM-FQDAFECPSA-N. The full InChI is InChI=1S/C27H29NO6/c29-20-15-22-14-19-8-4-10-24(30)26(19)27(32)34-21(17-23(16-20)33-22)9-5-13-28-25(31)12-11-18-6-2-1-3-7-18/h1-8,10-13,20-23,29-30H,9,14-17H2,(H,28,31)/b12-11+,13-5+/t20-,21+,22+,23-/m1/s1.
What are the key properties of (E)-N-[(E)-3-[(1S,11S,13R,15R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]-3-phenylprop-2-enamide?
(E)-N-[(E)-3-[(1S,11S,13R,15R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]-3-phenylprop-2-enamide has a molecular weight of 463.53 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-3-[(1S,11S,13R,15R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 11488071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).