(4S,11E,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione

C21H35NO3 — CID 142177252

IUPAC(4S,11E,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
SMILESCC1=C\CCN(C)C(=O)C[C@H](O)C(C)(C)C(=O)C(C)CC(C)C\C=C\1
InChIInChI=1S/C21H35NO3/c1-15-9-7-10-16(2)13-17(3)20(25)21(4,5)18(23)14-19(24)22(6)12-8-11-15/h7,9,11,16-18,23H,8,10,12-14H2,1-6H3/b9-7+,15-11+/t16?,17?,18-/m0/s1
InChIKeyDRIYZRCAYNVNDV-OBKNBZAZSA-N
MW349.52 g/mol
LogP3.75
Rot. Bonds

About (4S,11E,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione

(4S,11E,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione (PubChem CID 142177252) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is (4S,11E,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione.

Molecular Properties

Compound Name(4S,11E,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
PubChem CID142177252
Molecular FormulaC21H35NO3
Molecular Weight349.52 g/mol
Exact Mass349.26
IUPAC Name(4S,11E,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
SMILESCC1=C\CCN(C)C(=O)C[C@H](O)C(C)(C)C(=O)C(C)CC(C)C\C=C\1
InChIInChI=1S/C21H35NO3/c1-15-9-7-10-16(2)13-17(3)20(25)21(4,5)18(23)14-19(24)22(6)12-8-11-15/h7,9,11,16-18,23H,8,10,12-14H2,1-6H3/b9-7+,15-11+/t16?,17?,18-/m0/s1
InChIKeyDRIYZRCAYNVNDV-OBKNBZAZSA-N
XLogP3.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S,11E,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione with MolForge

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Related Compounds

(11E,13Z)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione
CID 142177230
(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
(11E)-4,14-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-11-ene-2,6-dione
CID 142802654
(4S,7R,8S,9S,16S)-4,8-dihydroxy-1,5,5,7,9,13-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadeca-11,13-diene-2,6-dione
CID 91385343
(4S,7S,8R,9R)-4,8-dihydroxy-1,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione
CID 90906947
(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
(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
(8R)-3-hydroxy-2,2,8,10,14,16-hexamethylcyclohexadecane-1,5-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole;propane
CID 142247810
1,4,6-trimethyl-1,4-diazocane-5,8-dione
CID 118659197
(4S,7R,8R,9S,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 15970134
(4S,7R,8S,9S,16S)-16-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
CID 91380662
(8R,9Z)-3-hydroxy-2,2,8,10,14,16-hexamethylcyclohexadec-9-ene-1,5-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
CID 142247857

Frequently Asked Questions

What is the IUPAC name of (4S,11E,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione?
The IUPAC name of (4S,11E,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione (CID 142177252) is (4S,11E,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione.
What is the SMILES notation for (4S,11E,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione?
The canonical SMILES for (4S,11E,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione is CC1=C\CCN(C)C(=O)C[C@H](O)C(C)(C)C(=O)C(C)CC(C)C\C=C\1.
What is the InChIKey of (4S,11E,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione?
The InChIKey is DRIYZRCAYNVNDV-OBKNBZAZSA-N. The full InChI is InChI=1S/C21H35NO3/c1-15-9-7-10-16(2)13-17(3)20(25)21(4,5)18(23)14-19(24)22(6)12-8-11-15/h7,9,11,16-18,23H,8,10,12-14H2,1-6H3/b9-7+,15-11+/t16?,17?,18-/m0/s1.
What are the key properties of (4S,11E,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione?
(4S,11E,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione has a molecular weight of 349.52 g/mol, XLogP of 3.75, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,11E,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione is sourced from PubChem (CID 142177252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).