(Z,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

C27H32N2O8 — CID 10720540

IUPAC(Z,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
SMILESCO/N=C/C=C\C(=O)N/C=C/CC1CC(=O)OC(C)/C=C/C(O)/C(C)=C\Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C27H32N2O8/c1-18-11-13-20-7-4-9-23(31)26(20)27(34)37-21(17-25(33)36-19(2)12-14-22(18)30)8-5-15-28-24(32)10-6-16-29-35-3/h4-7,9-12,14-16,19,21-22,30-31H,8,13,17H2,1-3H3,(H,28,32)/b10-6-,14-12+,15-5+,18-11-,29-16+
InChIKeyJYHIHHYYXXKTTJ-VPIXAGKESA-N
MW512.56 g/mol
LogP2.87
Rot. Bonds6

About (Z,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-8,12-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 10720540) has the molecular formula C27H32N2O8 and a molecular weight of 512.56 g/mol. Its IUPAC name is (Z,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.

Molecular Properties

Compound Name(Z,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
PubChem CID10720540
Molecular FormulaC27H32N2O8
Molecular Weight512.56 g/mol
Exact Mass512.22
IUPAC Name(Z,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
SMILESCO/N=C/C=C\C(=O)N/C=C/CC1CC(=O)OC(C)/C=C/C(O)/C(C)=C\Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C27H32N2O8/c1-18-11-13-20-7-4-9-23(31)26(20)27(34)37-21(17-25(33)36-19(2)12-14-22(18)30)8-5-15-28-24(32)10-6-16-29-35-3/h4-7,9-12,14-16,19,21-22,30-31H,8,13,17H2,1-3H3,(H,28,32)/b10-6-,14-12+,15-5+,18-11-,29-16+
InChIKeyJYHIHHYYXXKTTJ-VPIXAGKESA-N
XLogP2.87
TPSA143.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-8,12-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 (Z,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?
The IUPAC name of (Z,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 (CID 10720540) is (Z,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.
What is the SMILES notation for (Z,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?
The canonical SMILES for (Z,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 is CO/N=C/C=C\C(=O)N/C=C/CC1CC(=O)OC(C)/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-8,12-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 JYHIHHYYXXKTTJ-VPIXAGKESA-N. The full InChI is InChI=1S/C27H32N2O8/c1-18-11-13-20-7-4-9-23(31)26(20)27(34)37-21(17-25(33)36-19(2)12-14-22(18)30)8-5-15-28-24(32)10-6-16-29-35-3/h4-7,9-12,14-16,19,21-22,30-31H,8,13,17H2,1-3H3,(H,28,32)/b10-6-,14-12+,15-5+,18-11-,29-16+.
What are the key properties of (Z,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-8,12-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 512.56 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,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 is sourced from PubChem (CID 10720540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).