(11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole

C27H42N2O4 — CID 142177218

IUPAC(11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole
SMILESC/C=C\c1coc(C)n1.CC1=C\CCNC(=O)CC(O)C(C)(C)C(=O)C(C)CC(C)C\C=C\1
InChIInChI=1S/C20H33NO3.C7H9NO/c1-14-8-6-9-15(2)12-16(3)19(24)20(4,5)17(22)13-18(23)21-11-7-10-14;1-3-4-7-5-9-6(2)8-7/h6,8,10,15-17,22H,7,9,11-13H2,1-5H3,(H,21,23);3-5H,1-2H3/b8-6+,14-10+;4-3-
InChIKeyBLZHYNKMCMRXBG-LTFXXGBPSA-N
MW458.64 g/mol
LogP5.42
Rot. Bonds1

About (11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole

(11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole (PubChem CID 142177218) has the molecular formula C27H42N2O4 and a molecular weight of 458.64 g/mol. Its IUPAC name is (11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole.

Molecular Properties

Compound Name(11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole
PubChem CID142177218
Molecular FormulaC27H42N2O4
Molecular Weight458.64 g/mol
Exact Mass458.31
IUPAC Name(11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole
SMILESC/C=C\c1coc(C)n1.CC1=C\CCNC(=O)CC(O)C(C)(C)C(=O)C(C)CC(C)C\C=C\1
InChIInChI=1S/C20H33NO3.C7H9NO/c1-14-8-6-9-15(2)12-16(3)19(24)20(4,5)17(22)13-18(23)21-11-7-10-14;1-3-4-7-5-9-6(2)8-7/h6,8,10,15-17,22H,7,9,11-13H2,1-5H3,(H,21,23);3-5H,1-2H3/b8-6+,14-10+;4-3-
InChIKeyBLZHYNKMCMRXBG-LTFXXGBPSA-N
XLogP5.42
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole with MolForge

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Related Compounds

(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole
CID 142247845
(4S,11E,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
CID 142177252
(11E,13Z)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione
CID 142177230
(4S,7R,8S,9S,11E,13Z,16S)-8-hydroxy-4,5,5,7,9,13-hexamethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione
CID 59097732
7-hydroxy-8,8,10,12,18-pentamethyl-4-oxa-19-thia-17-azabicyclo[14.3.0]nonadeca-1(16),17-diene-5,9-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
CID 142191260
(13Z)-13-ethyl-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
CID 142099491
(3Z,6R,10S,13R,14R,15S)-10,14-dihydroxy-3,11,11,13,15-pentamethyl-6-[1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione
CID 15976429
(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10813882
(4S,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 10345698
(3S,7S,10R,11S,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 87797789
(11E)-4,14-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-11-ene-2,6-dione
CID 142802654
(1S,7S,10R,11S,12S)-3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 90863650

Frequently Asked Questions

What is the IUPAC name of (11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole?
The IUPAC name of (11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole (CID 142177218) is (11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole.
What is the SMILES notation for (11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole?
The canonical SMILES for (11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole is C/C=C\c1coc(C)n1.CC1=C\CCNC(=O)CC(O)C(C)(C)C(=O)C(C)CC(C)C\C=C\1.
What is the InChIKey of (11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole?
The InChIKey is BLZHYNKMCMRXBG-LTFXXGBPSA-N. The full InChI is InChI=1S/C20H33NO3.C7H9NO/c1-14-8-6-9-15(2)12-16(3)19(24)20(4,5)17(22)13-18(23)21-11-7-10-14;1-3-4-7-5-9-6(2)8-7/h6,8,10,15-17,22H,7,9,11-13H2,1-5H3,(H,21,23);3-5H,1-2H3/b8-6+,14-10+;4-3-.
What are the key properties of (11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole?
(11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole has a molecular weight of 458.64 g/mol, XLogP of 5.42, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole is sourced from PubChem (CID 142177218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).