(8S,13Z,15S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione

C21H37NO4 — CID 142247887

IUPAC(8S,13Z,15S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione
SMILESC/C1=C/[C@H](C)CNC(=O)CC(O)C(C)(C)C(=O)C(C)[C@@H](O)C(C)CCC1
InChIInChI=1S/C21H37NO4/c1-13-8-7-9-15(3)19(25)16(4)20(26)21(5,6)17(23)11-18(24)22-12-14(2)10-13/h10,14-17,19,23,25H,7-9,11-12H2,1-6H3,(H,22,24)/b13-10-/t14-,15?,16?,17?,19-/m0/s1
InChIKeySXFSHSRJKDUEIY-KZLFZGEGSA-N
MW367.53 g/mol
LogP2.85
Rot. Bonds

About (8S,13Z,15S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione

(8S,13Z,15S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione (PubChem CID 142247887) has the molecular formula C21H37NO4 and a molecular weight of 367.53 g/mol. Its IUPAC name is (8S,13Z,15S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(8S,13Z,15S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione
PubChem CID142247887
Molecular FormulaC21H37NO4
Molecular Weight367.53 g/mol
Exact Mass367.27
IUPAC Name(8S,13Z,15S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione
SMILESC/C1=C/[C@H](C)CNC(=O)CC(O)C(C)(C)C(=O)C(C)[C@@H](O)C(C)CCC1
InChIInChI=1S/C21H37NO4/c1-13-8-7-9-15(3)19(25)16(4)20(26)21(5,6)17(23)11-18(24)22-12-14(2)10-13/h10,14-17,19,23,25H,7-9,11-12H2,1-6H3,(H,22,24)/b13-10-/t14-,15?,16?,17?,19-/m0/s1
InChIKeySXFSHSRJKDUEIY-KZLFZGEGSA-N
XLogP2.85
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
(13Z)-15-acetyl-8-(diphosphanyloxy)-5,5,7,9,13-pentamethyl-4-phosphanyloxy-1-azacyclopentadec-13-ene-2,6-dione
CID 58259839
7-Hydroxy-8,8,10,12,16-pentamethyl-4-azatricyclo[14.2.0.01,17]octadec-17-ene-5,9-dione
CID 123363413
N-[(Z)-6-hydroxy-5,7,10-trimethyl-8,12-dioxotridec-9-enyl]-3,4,5-trimethylheptanamide
CID 123766881
(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
3-[4-(7-hydroxy-2-methyl-4-oxoheptan-2-yl)-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methyl-N-propylbutanamide
CID 161681766
(4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,9-tetramethyl-1-azacyclohexadec-13-ene-2,6-dione
CID 162458843
N-[(2Z,4E)-5-[(2S,4Z,9S,10S,11R,14S)-10,14-dihydroxy-4,9,11,13,13-pentamethyl-12,16-dioxo-1-azacyclohexadec-4-en-2-yl]hexa-2,4-dien-3-yl]ethanethioamide
CID 164094440
(Z)-2,2-bis(2-hydroxypropyl)-N-prop-2-enyloctadec-9-enamide
CID 6912175
(4S,13Z)-4-hydroxy-5,7,9,13-tetramethyl-1-azacyclohexadec-13-ene-2,6,10-trione
CID 142095362
(4S,9R,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadec-13-ene-2,6,10-trione
CID 142099495

Frequently Asked Questions

What is the IUPAC name of (8S,13Z,15S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (8S,13Z,15S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione (CID 142247887) is (8S,13Z,15S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (8S,13Z,15S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (8S,13Z,15S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione is C/C1=C/[C@H](C)CNC(=O)CC(O)C(C)(C)C(=O)C(C)[C@@H](O)C(C)CCC1.
What is the InChIKey of (8S,13Z,15S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione?
The InChIKey is SXFSHSRJKDUEIY-KZLFZGEGSA-N. The full InChI is InChI=1S/C21H37NO4/c1-13-8-7-9-15(3)19(25)16(4)20(26)21(5,6)17(23)11-18(24)22-12-14(2)10-13/h10,14-17,19,23,25H,7-9,11-12H2,1-6H3,(H,22,24)/b13-10-/t14-,15?,16?,17?,19-/m0/s1.
What are the key properties of (8S,13Z,15S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione?
(8S,13Z,15S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione has a molecular weight of 367.53 g/mol, XLogP of 2.85, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13Z,15S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 142247887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).