(Z,4E)-N-[(E)-3-[(9E,12Z)-11,19-dihydroxy-8-methoxy-12-methyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide

C27H32N2O9 — CID 89228470

IUPAC(Z,4E)-N-[(E)-3-[(9E,12Z)-11,19-dihydroxy-8-methoxy-12-methyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide
SMILESCO/N=C/C=C\C(=O)N/C=C/CC1CC(=O)OC(OC)/C=C/C(O)/C(C)=C\Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C27H32N2O9/c1-18-11-12-19-7-4-9-22(31)26(19)27(34)37-20(8-5-15-28-23(32)10-6-16-29-36-3)17-24(33)38-25(35-2)14-13-21(18)30/h4-7,9-11,13-16,20-21,25,30-31H,8,12,17H2,1-3H3,(H,28,32)/b10-6-,14-13+,15-5+,18-11-,29-16+
InChIKeyRYMLHMJXNMOJHH-JJRGIKAQSA-N
MW528.56 g/mol
LogP2.45
Rot. Bonds7

About (Z,4E)-N-[(E)-3-[(9E,12Z)-11,19-dihydroxy-8-methoxy-12-methyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide

(Z,4E)-N-[(E)-3-[(9E,12Z)-11,19-dihydroxy-8-methoxy-12-methyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide (PubChem CID 89228470) has the molecular formula C27H32N2O9 and a molecular weight of 528.56 g/mol. Its IUPAC name is (Z,4E)-N-[(E)-3-[(9E,12Z)-11,19-dihydroxy-8-methoxy-12-methyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide.

Molecular Properties

Compound Name(Z,4E)-N-[(E)-3-[(9E,12Z)-11,19-dihydroxy-8-methoxy-12-methyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide
PubChem CID89228470
Molecular FormulaC27H32N2O9
Molecular Weight528.56 g/mol
Exact Mass528.21
IUPAC Name(Z,4E)-N-[(E)-3-[(9E,12Z)-11,19-dihydroxy-8-methoxy-12-methyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide
SMILESCO/N=C/C=C\C(=O)N/C=C/CC1CC(=O)OC(OC)/C=C/C(O)/C(C)=C\Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C27H32N2O9/c1-18-11-12-19-7-4-9-22(31)26(19)27(34)37-20(8-5-15-28-23(32)10-6-16-29-36-3)17-24(33)38-25(35-2)14-13-21(18)30/h4-7,9-11,13-16,20-21,25,30-31H,8,12,17H2,1-3H3,(H,28,32)/b10-6-,14-13+,15-5+,18-11-,29-16+
InChIKeyRYMLHMJXNMOJHH-JJRGIKAQSA-N
XLogP2.45
TPSA152.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z,4E)-N-[(E)-3-[(9E,12Z)-11,19-dihydroxy-8-methoxy-12-methyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,4E)-N-[(E)-3-[(9E,12Z)-11,19-dihydroxy-8-methoxy-12-methyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide?
The IUPAC name of (Z,4E)-N-[(E)-3-[(9E,12Z)-11,19-dihydroxy-8-methoxy-12-methyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide (CID 89228470) is (Z,4E)-N-[(E)-3-[(9E,12Z)-11,19-dihydroxy-8-methoxy-12-methyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide.
What is the SMILES notation for (Z,4E)-N-[(E)-3-[(9E,12Z)-11,19-dihydroxy-8-methoxy-12-methyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide?
The canonical SMILES for (Z,4E)-N-[(E)-3-[(9E,12Z)-11,19-dihydroxy-8-methoxy-12-methyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide is CO/N=C/C=C\C(=O)N/C=C/CC1CC(=O)OC(OC)/C=C/C(O)/C(C)=C\Cc2cccc(O)c2C(=O)O1.
What is the InChIKey of (Z,4E)-N-[(E)-3-[(9E,12Z)-11,19-dihydroxy-8-methoxy-12-methyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide?
The InChIKey is RYMLHMJXNMOJHH-JJRGIKAQSA-N. The full InChI is InChI=1S/C27H32N2O9/c1-18-11-12-19-7-4-9-22(31)26(19)27(34)37-20(8-5-15-28-23(32)10-6-16-29-36-3)17-24(33)38-25(35-2)14-13-21(18)30/h4-7,9-11,13-16,20-21,25,30-31H,8,12,17H2,1-3H3,(H,28,32)/b10-6-,14-13+,15-5+,18-11-,29-16+.
What are the key properties of (Z,4E)-N-[(E)-3-[(9E,12Z)-11,19-dihydroxy-8-methoxy-12-methyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide?
(Z,4E)-N-[(E)-3-[(9E,12Z)-11,19-dihydroxy-8-methoxy-12-methyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide has a molecular weight of 528.56 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4E)-N-[(E)-3-[(9E,12Z)-11,19-dihydroxy-8-methoxy-12-methyl-2,6-dioxo-3,7-dioxabicyclo[13.4.0]nonadeca-1(15),9,12,16,18-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide is sourced from PubChem (CID 89228470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).