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

C26H37NO5 — CID 56942845

IUPACN-[(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
SMILESCCCCCCC(=O)N/C=C/CC1CC(O)C(C)C/C=C\Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C26H37NO5/c1-3-4-5-6-16-24(30)27-17-10-14-21-18-23(29)19(2)11-7-8-12-20-13-9-15-22(28)25(20)26(31)32-21/h7-10,13,15,17,19,21,23,28-29H,3-6,11-12,14,16,18H2,1-2H3,(H,27,30)/b8-7-,17-10+
InChIKeySNFYRXHQLYKTNP-KLOXUHADSA-N
MW443.58 g/mol
LogP4.80
Rot. Bonds8

About 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

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 (PubChem CID 56942845) has the molecular formula C26H37NO5 and a molecular weight of 443.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID56942845
Molecular FormulaC26H37NO5
Molecular Weight443.58 g/mol
Exact Mass443.27
IUPAC NameN-[(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
SMILESCCCCCCC(=O)N/C=C/CC1CC(O)C(C)C/C=C\Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C26H37NO5/c1-3-4-5-6-16-24(30)27-17-10-14-21-18-23(29)19(2)11-7-8-12-20-13-9-15-22(28)25(20)26(31)32-21/h7-10,13,15,17,19,21,23,28-29H,3-6,11-12,14,16,18H2,1-2H3,(H,27,30)/b8-7-,17-10+
InChIKeySNFYRXHQLYKTNP-KLOXUHADSA-N
XLogP4.80
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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

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)-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
(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
[(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
(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
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
N-[(E)-3-[(4S,9E)-16-hydroxy-2-oxo-3,7-dioxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-pyridin-3-ylprop-2-ynamide
CID 11419062
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
(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
(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-8,12-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,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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCC(=O)N/C=C/CC1CC(O)C(C)C/C=C\Cc2cccc(O)c2C(=O)O1.
What is the InChIKey of 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?
The InChIKey is SNFYRXHQLYKTNP-KLOXUHADSA-N. The full InChI is InChI=1S/C26H37NO5/c1-3-4-5-6-16-24(30)27-17-10-14-21-18-23(29)19(2)11-7-8-12-20-13-9-15-22(28)25(20)26(31)32-21/h7-10,13,15,17,19,21,23,28-29H,3-6,11-12,14,16,18H2,1-2H3,(H,27,30)/b8-7-,17-10+.
What are the key properties of 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?
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 has a molecular weight of 443.58 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56942845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).