cis-(13R,15S)-4,13-dihydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine

C31H56N2O4 — CID 142247864

About cis-(13R,15S)-4,13-dihydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine

cis-(13R,15S)-4,13-dihydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine (PubChem CID 142247864) has the molecular formula C31H56N2O4 and a molecular weight of 520.80 g/mol. Its IUPAC name is cis-(13R,15S)-4,13-dihydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine.

Molecular Properties

• Compound Name: cis-(13R,15S)-4,13-dihydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine
• PubChem CID: 142247864
• Molecular Formula: C31H56N2O4
• Molecular Weight: 520.80 g/mol
• Exact Mass: 520.42
• IUPAC Name: cis-(13R,15S)-4,13-dihydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine
• SMILES: C/C=C\C(=C\C)\N=C(/C)CCC.CC1CCC[C@@H](O)C[C@H](C)CNC(=O)CC(O)C(C)(C)C(=O)C(C)C1
• InChI: InChI=1S/C20H37NO4.C11H19N/c1-13-7-6-8-16(22)10-14(2)12-21-18(24)11-17(23)20(4,5)19(25)15(3)9-13;1-5-8-10(4)12-11(7-3)9-6-2/h13-17,22-23H,6-12H2,1-5H3,(H,21,24);6-7,9H,5,8H2,1-4H3/b;9-6-,11-7-,12-10+/t13?,14-,15?,16+,17?;/m0./s1
• InChIKey: JHCUKXKPUBLTCF-MUNQGVRASA-N
• XLogP: 6.41
• TPSA: 98.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.80
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(13R,15S)-4,13-dihydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine?

The IUPAC name of cis-(13R,15S)-4,13-dihydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine (CID 142247864) is cis-(13R,15S)-4,13-dihydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine.

What is the SMILES notation for cis-(13R,15S)-4,13-dihydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine?

The canonical SMILES for cis-(13R,15S)-4,13-dihydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine is C/C=C\C(=C\C)\N=C(/C)CCC.CC1CCC[C@@H](O)C[C@H](C)CNC(=O)CC(O)C(C)(C)C(=O)C(C)C1.

What is the InChIKey of cis-(13R,15S)-4,13-dihydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine?

The InChIKey is JHCUKXKPUBLTCF-MUNQGVRASA-N. The full InChI is InChI=1S/C20H37NO4.C11H19N/c1-13-7-6-8-16(22)10-14(2)12-21-18(24)11-17(23)20(4,5)19(25)15(3)9-13;1-5-8-10(4)12-11(7-3)9-6-2/h13-17,22-23H,6-12H2,1-5H3,(H,21,24);6-7,9H,5,8H2,1-4H3/b;9-6-,11-7-,12-10+/t13?,14-,15?,16+,17?;/m0./s1.

What are the key properties of cis-(13R,15S)-4,13-dihydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine?

cis-(13R,15S)-4,13-dihydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine has a molecular weight of 520.80 g/mol, XLogP of 6.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(13R,15S)-4,13-dihydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine is sourced from PubChem (CID 142247864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).