(4S,7R,8S,9S,11E,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione

C20H33NO4 — CID 142177233

IUPAC(4S,7R,8S,9S,11E,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
SMILESCC1=C\CCNC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C\C=C\1
InChIInChI=1S/C20H33NO4/c1-13-8-6-10-14(2)18(24)15(3)19(25)20(4,5)16(22)12-17(23)21-11-7-9-13/h6,8-9,14-16,18,22,24H,7,10-12H2,1-5H3,(H,21,23)/b8-6+,13-9+/t14-,15+,16-,18-/m0/s1
InChIKeyPUHAAGQSPXKXLA-UVZPYFTFSA-N
MW351.49 g/mol
LogP2.38
Rot. Bonds

About (4S,7R,8S,9S,11E,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione

(4S,7R,8S,9S,11E,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione (PubChem CID 142177233) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is (4S,7R,8S,9S,11E,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,11E,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
PubChem CID142177233
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Name(4S,7R,8S,9S,11E,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
SMILESCC1=C\CCNC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C\C=C\1
InChIInChI=1S/C20H33NO4/c1-13-8-6-10-14(2)18(24)15(3)19(25)20(4,5)16(22)12-17(23)21-11-7-9-13/h6,8-9,14-16,18,22,24H,7,10-12H2,1-5H3,(H,21,23)/b8-6+,13-9+/t14-,15+,16-,18-/m0/s1
InChIKeyPUHAAGQSPXKXLA-UVZPYFTFSA-N
XLogP2.38
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4S,7R,8S,9S,11E,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione with MolForge

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Related Compounds

3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 18343642
(13Z)-15-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclopentadec-13-ene-2,6-dione
CID 44223668
(4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnonyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide
CID 58914662
(12E,14Z)-N-(1,5-dihydroxy-4-methyloctadecan-3-yl)icosa-12,14-dienamide
CID 59614904
N-(1,5-dihydroxy-4-methyloctadecan-3-yl)icosa-12,14-dienamide
CID 72339133
7-Hydroxy-8,8,10,12,16-pentamethyl-4-azatricyclo[14.2.0.01,17]octadec-17-ene-5,9-dione
CID 123363413
N-[(2Z,4Z)-hexa-2,4-dien-3-yl]propan-2-imine;(4S,9S,11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione;propane
CID 142177223
N-[(2Z,4Z)-hexa-2,4-dien-3-yl]butan-2-imine;(13Z,15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione
CID 142247798
ethane;3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadecanal;N-methylmethanamine;(6E,8Z)-7-methyl-4-methylidenedeca-1,6,8-triene
CID 142247804
(3S,5S)-6-[(2R,3S,4S,7S,8S,11E)-3,7-dihydroxy-4,8,14-trimethylpentadeca-11,13-dien-2-yl]-3-ethyl-5-methylpiperidin-2-one
CID 143379335
(3S,5S,6S)-6-[(2R,3S,4S,7S,8S,11E)-3,7-dihydroxy-4,8,14-trimethylpentadeca-11,13-dien-2-yl]-3-ethyl-5-methylpiperidin-2-one
CID 143379350
12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one;ethane
CID 143858819

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,11E,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,11E,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione (CID 142177233) is (4S,7R,8S,9S,11E,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,11E,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,11E,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione is CC1=C\CCNC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C\C=C\1.
What is the InChIKey of (4S,7R,8S,9S,11E,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione?
The InChIKey is PUHAAGQSPXKXLA-UVZPYFTFSA-N. The full InChI is InChI=1S/C20H33NO4/c1-13-8-6-10-14(2)18(24)15(3)19(25)20(4,5)16(22)12-17(23)21-11-7-9-13/h6,8-9,14-16,18,22,24H,7,10-12H2,1-5H3,(H,21,23)/b8-6+,13-9+/t14-,15+,16-,18-/m0/s1.
What are the key properties of (4S,7R,8S,9S,11E,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione?
(4S,7R,8S,9S,11E,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione has a molecular weight of 351.49 g/mol, XLogP of 2.38, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,11E,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione is sourced from PubChem (CID 142177233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).