[(9Z)-4-[(E)-3-(hexoxycarbonylamino)prop-2-enyl]-16-hydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-6-yl] benzoate

C33H41NO7 — CID 56943004

IUPAC[(9Z)-4-[(E)-3-(hexoxycarbonylamino)prop-2-enyl]-16-hydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-6-yl] benzoate
SMILESCCCCCCOC(=O)N/C=C/CC1CC(OC(=O)c2ccccc2)C(C)C/C=C\Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C33H41NO7/c1-3-4-5-11-22-39-33(38)34-21-13-19-27-23-29(41-31(36)26-16-7-6-8-17-26)24(2)14-9-10-15-25-18-12-20-28(35)30(25)32(37)40-27/h6-10,12-13,16-18,20-21,24,27,29,35H,3-5,11,14-15,19,22-23H2,1-2H3,(H,34,38)/b10-9-,21-13+
InChIKeyAVHXYNGSCPCTRX-DRJJNECNSA-N
MW563.69 g/mol
LogP6.88
Rot. Bonds10

About [(9Z)-4-[(E)-3-(hexoxycarbonylamino)prop-2-enyl]-16-hydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-6-yl] benzoate

[(9Z)-4-[(E)-3-(hexoxycarbonylamino)prop-2-enyl]-16-hydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-6-yl] benzoate (PubChem CID 56943004) has the molecular formula C33H41NO7 and a molecular weight of 563.69 g/mol. Its IUPAC name is [(9Z)-4-[(E)-3-(hexoxycarbonylamino)prop-2-enyl]-16-hydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-6-yl] benzoate.

Molecular Properties

Compound Name[(9Z)-4-[(E)-3-(hexoxycarbonylamino)prop-2-enyl]-16-hydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-6-yl] benzoate
PubChem CID56943004
Molecular FormulaC33H41NO7
Molecular Weight563.69 g/mol
Exact Mass563.29
IUPAC Name[(9Z)-4-[(E)-3-(hexoxycarbonylamino)prop-2-enyl]-16-hydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-6-yl] benzoate
SMILESCCCCCCOC(=O)N/C=C/CC1CC(OC(=O)c2ccccc2)C(C)C/C=C\Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C33H41NO7/c1-3-4-5-11-22-39-33(38)34-21-13-19-27-23-29(41-31(36)26-16-7-6-8-17-26)24(2)14-9-10-15-25-18-12-20-28(35)30(25)32(37)40-27/h6-10,12-13,16-18,20-21,24,27,29,35H,3-5,11,14-15,19,22-23H2,1-2H3,(H,34,38)/b10-9-,21-13+
InChIKeyAVHXYNGSCPCTRX-DRJJNECNSA-N
XLogP6.88
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

pentyl N-[(E)-3-[(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]carbamate
CID 10297340
N-[(E)-3-[(9Z)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]heptanamide
CID 56942845
(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
N-[(E)-2-[(9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]ethylideneamino]octanamide
CID 10139333
prop-2-enyl (E)-4-[(4S,6R,7S,9E)-6,7,16-trimethyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-4-yl]but-2-enoate
CID 59093298
hexyl benzoate
CID 23235
[(1S,11S,13R,15R)-7-hydroxy-9-oxo-11-[(E)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]prop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate
CID 101335925
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
CID 162308343
CID 162308343
dodecyl N-[(E)-2-(dodecoxycarbonylamino)ethenyl]carbamate
CID 3033556
potassium;hexadecyl benzoate;hydride
CID 174392583

Frequently Asked Questions

What is the IUPAC name of [(9Z)-4-[(E)-3-(hexoxycarbonylamino)prop-2-enyl]-16-hydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-6-yl] benzoate?
The IUPAC name of [(9Z)-4-[(E)-3-(hexoxycarbonylamino)prop-2-enyl]-16-hydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-6-yl] benzoate (CID 56943004) is [(9Z)-4-[(E)-3-(hexoxycarbonylamino)prop-2-enyl]-16-hydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-6-yl] benzoate.
What is the SMILES notation for [(9Z)-4-[(E)-3-(hexoxycarbonylamino)prop-2-enyl]-16-hydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-6-yl] benzoate?
The canonical SMILES for [(9Z)-4-[(E)-3-(hexoxycarbonylamino)prop-2-enyl]-16-hydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-6-yl] benzoate is CCCCCCOC(=O)N/C=C/CC1CC(OC(=O)c2ccccc2)C(C)C/C=C\Cc2cccc(O)c2C(=O)O1.
What is the InChIKey of [(9Z)-4-[(E)-3-(hexoxycarbonylamino)prop-2-enyl]-16-hydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-6-yl] benzoate?
The InChIKey is AVHXYNGSCPCTRX-DRJJNECNSA-N. The full InChI is InChI=1S/C33H41NO7/c1-3-4-5-11-22-39-33(38)34-21-13-19-27-23-29(41-31(36)26-16-7-6-8-17-26)24(2)14-9-10-15-25-18-12-20-28(35)30(25)32(37)40-27/h6-10,12-13,16-18,20-21,24,27,29,35H,3-5,11,14-15,19,22-23H2,1-2H3,(H,34,38)/b10-9-,21-13+.
What are the key properties of [(9Z)-4-[(E)-3-(hexoxycarbonylamino)prop-2-enyl]-16-hydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-6-yl] benzoate?
[(9Z)-4-[(E)-3-(hexoxycarbonylamino)prop-2-enyl]-16-hydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-6-yl] benzoate has a molecular weight of 563.69 g/mol, XLogP of 6.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z)-4-[(E)-3-(hexoxycarbonylamino)prop-2-enyl]-16-hydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-6-yl] benzoate is sourced from PubChem (CID 56943004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).