(4S,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadec-13-ene-2,6,10-trione

C20H33NO4 — CID 142802670

IUPAC(4S,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadec-13-ene-2,6,10-trione
SMILESC/C1=C/CCNC(=O)C[C@H](O)C(C)(C)C(=O)C(C)CC(C)C(=O)CC1
InChIInChI=1S/C20H33NO4/c1-13-7-6-10-21-18(24)12-17(23)20(4,5)19(25)15(3)11-14(2)16(22)9-8-13/h7,14-15,17,23H,6,8-12H2,1-5H3,(H,21,24)/b13-7-/t14?,15?,17-/m0/s1
InChIKeyVNQXOWYHZRRPPS-ZZGGIWAMSA-N
MW351.49 g/mol
LogP2.81
Rot. Bonds

About (4S,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadec-13-ene-2,6,10-trione

(4S,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadec-13-ene-2,6,10-trione (PubChem CID 142802670) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is (4S,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadec-13-ene-2,6,10-trione.

Molecular Properties

Compound Name(4S,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadec-13-ene-2,6,10-trione
PubChem CID142802670
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Name(4S,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadec-13-ene-2,6,10-trione
SMILESC/C1=C/CCNC(=O)C[C@H](O)C(C)(C)C(=O)C(C)CC(C)C(=O)CC1
InChIInChI=1S/C20H33NO4/c1-13-7-6-10-21-18(24)12-17(23)20(4,5)19(25)15(3)11-14(2)16(22)9-8-13/h7,14-15,17,23H,6,8-12H2,1-5H3,(H,21,24)/b13-7-/t14?,15?,17-/m0/s1
InChIKeyVNQXOWYHZRRPPS-ZZGGIWAMSA-N
XLogP2.81
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadec-13-ene-2,6,10-trione?
The IUPAC name of (4S,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadec-13-ene-2,6,10-trione (CID 142802670) is (4S,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadec-13-ene-2,6,10-trione.
What is the SMILES notation for (4S,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadec-13-ene-2,6,10-trione?
The canonical SMILES for (4S,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadec-13-ene-2,6,10-trione is C/C1=C/CCNC(=O)C[C@H](O)C(C)(C)C(=O)C(C)CC(C)C(=O)CC1.
What is the InChIKey of (4S,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadec-13-ene-2,6,10-trione?
The InChIKey is VNQXOWYHZRRPPS-ZZGGIWAMSA-N. The full InChI is InChI=1S/C20H33NO4/c1-13-7-6-10-21-18(24)12-17(23)20(4,5)19(25)15(3)11-14(2)16(22)9-8-13/h7,14-15,17,23H,6,8-12H2,1-5H3,(H,21,24)/b13-7-/t14?,15?,17-/m0/s1.
What are the key properties of (4S,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadec-13-ene-2,6,10-trione?
(4S,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadec-13-ene-2,6,10-trione has a molecular weight of 351.49 g/mol, XLogP of 2.81, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadec-13-ene-2,6,10-trione is sourced from PubChem (CID 142802670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).