(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

C33H46N2O8Si — CID 177452538

IUPAC(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
SMILESCO/N=C/C=C/C(=O)N/C=C/C[C@H]1CC(=O)O[C@@H](C)C=C[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C\Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C33H46N2O8Si/c1-23-16-18-25-12-9-14-27(36)31(25)32(39)42-26(13-10-20-34-29(37)15-11-21-35-40-6)22-30(38)41-24(2)17-19-28(23)43-44(7,8)33(3,4)5/h9-12,14-17,19-21,24,26,28,36H,13,18,22H2,1-8H3,(H,34,37)/b15-11+,19-17?,20-10+,23-16-,35-21+/t24-,26-,28+/m0/s1
InChIKeyONLWPQOWLZZOEQ-JLMXAWSUSA-N
MW626.82 g/mol
LogP5.90
Rot. Bonds8

About (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

(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 (PubChem CID 177452538) has the molecular formula C33H46N2O8Si and a molecular weight of 626.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177452538
Molecular FormulaC33H46N2O8Si
Molecular Weight626.82 g/mol
Exact Mass626.30
IUPAC Name(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
SMILESCO/N=C/C=C/C(=O)N/C=C/C[C@H]1CC(=O)O[C@@H](C)C=C[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C\Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C33H46N2O8Si/c1-23-16-18-25-12-9-14-27(36)31(25)32(39)42-26(13-10-20-34-29(37)15-11-21-35-40-6)22-30(38)41-24(2)17-19-28(23)43-44(7,8)33(3,4)5/h9-12,14-17,19-21,24,26,28,36H,13,18,22H2,1-8H3,(H,34,37)/b15-11+,19-17?,20-10+,23-16-,35-21+/t24-,26-,28+/m0/s1
InChIKeyONLWPQOWLZZOEQ-JLMXAWSUSA-N
XLogP5.90
TPSA132.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.82
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO/N=C/C=C/C(=O)N/C=C/C[C@H]1CC(=O)O[C@@H](C)C=C[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C\Cc2cccc(O)c2C(=O)O1.
What is the InChIKey of (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?
The InChIKey is ONLWPQOWLZZOEQ-JLMXAWSUSA-N. The full InChI is InChI=1S/C33H46N2O8Si/c1-23-16-18-25-12-9-14-27(36)31(25)32(39)42-26(13-10-20-34-29(37)15-11-21-35-40-6)22-30(38)41-24(2)17-19-28(23)43-44(7,8)33(3,4)5/h9-12,14-17,19-21,24,26,28,36H,13,18,22H2,1-8H3,(H,34,37)/b15-11+,19-17?,20-10+,23-16-,35-21+/t24-,26-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 626.82 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177452538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).