(E,4E)-N-[(E)-3-[(4S,11Z)-18-hydroxy-2,6-dioxo-3,7-dioxabicyclo[12.4.0]octadeca-1(14),11,15,17-tetraen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide

C24H28N2O7 — CID 11080966

IUPAC(E,4E)-N-[(E)-3-[(4S,11Z)-18-hydroxy-2,6-dioxo-3,7-dioxabicyclo[12.4.0]octadeca-1(14),11,15,17-tetraen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide
SMILESCO/N=C/C=C/C(=O)N/C=C/C[C@H]1CC(=O)OCCC/C=C\Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C24H28N2O7/c1-31-26-15-8-13-21(28)25-14-7-11-19-17-22(29)32-16-5-3-2-4-9-18-10-6-12-20(27)23(18)24(30)33-19/h2,4,6-8,10,12-15,19,27H,3,5,9,11,16-17H2,1H3,(H,25,28)/b4-2-,13-8+,14-7+,26-15+/t19-/m0/s1
InChIKeyPXDHHWWATJICSM-BDIXNQQVSA-N
MW456.50 g/mol
LogP2.95
Rot. Bonds6

About (E,4E)-N-[(E)-3-[(4S,11Z)-18-hydroxy-2,6-dioxo-3,7-dioxabicyclo[12.4.0]octadeca-1(14),11,15,17-tetraen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide

(E,4E)-N-[(E)-3-[(4S,11Z)-18-hydroxy-2,6-dioxo-3,7-dioxabicyclo[12.4.0]octadeca-1(14),11,15,17-tetraen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide (PubChem CID 11080966) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is (E,4E)-N-[(E)-3-[(4S,11Z)-18-hydroxy-2,6-dioxo-3,7-dioxabicyclo[12.4.0]octadeca-1(14),11,15,17-tetraen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide.

Molecular Properties

Compound Name(E,4E)-N-[(E)-3-[(4S,11Z)-18-hydroxy-2,6-dioxo-3,7-dioxabicyclo[12.4.0]octadeca-1(14),11,15,17-tetraen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide
PubChem CID11080966
Molecular FormulaC24H28N2O7
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC Name(E,4E)-N-[(E)-3-[(4S,11Z)-18-hydroxy-2,6-dioxo-3,7-dioxabicyclo[12.4.0]octadeca-1(14),11,15,17-tetraen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide
SMILESCO/N=C/C=C/C(=O)N/C=C/C[C@H]1CC(=O)OCCC/C=C\Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C24H28N2O7/c1-31-26-15-8-13-21(28)25-14-7-11-19-17-22(29)32-16-5-3-2-4-9-18-10-6-12-20(27)23(18)24(30)33-19/h2,4,6-8,10,12-15,19,27H,3,5,9,11,16-17H2,1H3,(H,25,28)/b4-2-,13-8+,14-7+,26-15+/t19-/m0/s1
InChIKeyPXDHHWWATJICSM-BDIXNQQVSA-N
XLogP2.95
TPSA123.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (E,4E)-N-[(E)-3-[(4S,11Z)-18-hydroxy-2,6-dioxo-3,7-dioxabicyclo[12.4.0]octadeca-1(14),11,15,17-tetraen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide with MolForge

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

Launch Full Analysis

Related Compounds

(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
(E,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 89228474
N-[3-[(4S,8S,11R)-11,19-dihydroxy-8,12-dimethyl-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 162983062
N-[3-[(4S,8R,11R)-11,19-dihydroxy-8-(hydroxymethyl)-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 162899180
(2Z,4Z)-N-[(E)-3-[(9Z)-16-hydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide
CID 10319344
(E,4E)-N-[(E)-3-[(9E,12Z)-11,19-dihydroxy-8,12-dimethyl-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-(hydroxymethyl)-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,4Z)-N-[(E)-3-[(9E,12Z)-11,19-dihydroxy-8-(hydroxymethyl)-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;(E,4E)-N-[(E)-3-[(9E,12Z)-11,19-dihydroxy-8-(hydroxymethyl)-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 172923292
(E,4E)-N-[(E)-3-[(4S,8S,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-19-hydroxy-8,12-dimethyl-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 177452538
(2Z,4Z)-N-[(E)-3-[(4S,6S,7R,9E)-16-hydroxy-6,7-dimethyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide
CID 89228492
(2Z,4Z)-N-[(Z)-3-[(4R,6S,7R,9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide
CID 10670726
(2Z)-N-[(E)-3-[(1S)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide
CID 173491309
(2Z,4Z)-N-[(Z)-3-[(1S,11S,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide
CID 56958544
(2Z,4Z,6Z)-N-[(E)-3-[(4S,6R,7S,9E)-6,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]nona-2,4,6-trienamide
CID 11422592

Frequently Asked Questions

What is the IUPAC name of (E,4E)-N-[(E)-3-[(4S,11Z)-18-hydroxy-2,6-dioxo-3,7-dioxabicyclo[12.4.0]octadeca-1(14),11,15,17-tetraen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide?
The IUPAC name of (E,4E)-N-[(E)-3-[(4S,11Z)-18-hydroxy-2,6-dioxo-3,7-dioxabicyclo[12.4.0]octadeca-1(14),11,15,17-tetraen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide (CID 11080966) is (E,4E)-N-[(E)-3-[(4S,11Z)-18-hydroxy-2,6-dioxo-3,7-dioxabicyclo[12.4.0]octadeca-1(14),11,15,17-tetraen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide.
What is the SMILES notation for (E,4E)-N-[(E)-3-[(4S,11Z)-18-hydroxy-2,6-dioxo-3,7-dioxabicyclo[12.4.0]octadeca-1(14),11,15,17-tetraen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide?
The canonical SMILES for (E,4E)-N-[(E)-3-[(4S,11Z)-18-hydroxy-2,6-dioxo-3,7-dioxabicyclo[12.4.0]octadeca-1(14),11,15,17-tetraen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide is CO/N=C/C=C/C(=O)N/C=C/C[C@H]1CC(=O)OCCC/C=C\Cc2cccc(O)c2C(=O)O1.
What is the InChIKey of (E,4E)-N-[(E)-3-[(4S,11Z)-18-hydroxy-2,6-dioxo-3,7-dioxabicyclo[12.4.0]octadeca-1(14),11,15,17-tetraen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide?
The InChIKey is PXDHHWWATJICSM-BDIXNQQVSA-N. The full InChI is InChI=1S/C24H28N2O7/c1-31-26-15-8-13-21(28)25-14-7-11-19-17-22(29)32-16-5-3-2-4-9-18-10-6-12-20(27)23(18)24(30)33-19/h2,4,6-8,10,12-15,19,27H,3,5,9,11,16-17H2,1H3,(H,25,28)/b4-2-,13-8+,14-7+,26-15+/t19-/m0/s1.
What are the key properties of (E,4E)-N-[(E)-3-[(4S,11Z)-18-hydroxy-2,6-dioxo-3,7-dioxabicyclo[12.4.0]octadeca-1(14),11,15,17-tetraen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide?
(E,4E)-N-[(E)-3-[(4S,11Z)-18-hydroxy-2,6-dioxo-3,7-dioxabicyclo[12.4.0]octadeca-1(14),11,15,17-tetraen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide has a molecular weight of 456.50 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-N-[(E)-3-[(4S,11Z)-18-hydroxy-2,6-dioxo-3,7-dioxabicyclo[12.4.0]octadeca-1(14),11,15,17-tetraen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide is sourced from PubChem (CID 11080966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).