(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-(2-methylpropyl)-5-[(Z)-prop-1-enyl]-3H-pyrrole

C31H52N2O3 — CID 142247866

About (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-(2-methylpropyl)-5-[(Z)-prop-1-enyl]-3H-pyrrole

(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-(2-methylpropyl)-5-[(Z)-prop-1-enyl]-3H-pyrrole (PubChem CID 142247866) has the molecular formula C31H52N2O3 and a molecular weight of 500.77 g/mol. Its IUPAC name is (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-(2-methylpropyl)-5-[(Z)-prop-1-enyl]-3H-pyrrole.

Molecular Properties

• Compound Name: (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-(2-methylpropyl)-5-[(Z)-prop-1-enyl]-3H-pyrrole
• PubChem CID: 142247866
• Molecular Formula: C31H52N2O3
• Molecular Weight: 500.77 g/mol
• Exact Mass: 500.40
• IUPAC Name: (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-(2-methylpropyl)-5-[(Z)-prop-1-enyl]-3H-pyrrole
• SMILES: C/C=C\C1=CCC(CC(C)C)=N1.CC1CCC/C=C\[C@H](C)CNC(=O)CC(O)C(C)(C)C(=O)C(C)C1
• InChI: InChI=1S/C20H35NO3.C11H17N/c1-14-9-7-6-8-10-15(2)13-21-18(23)12-17(22)20(4,5)19(24)16(3)11-14;1-4-5-10-6-7-11(12-10)8-9(2)3/h8,10,14-17,22H,6-7,9,11-13H2,1-5H3,(H,21,23);4-6,9H,7-8H2,1-3H3/b10-8-;5-4-/t14?,15-,16?,17?;/m0./s1
• InChIKey: IOHSBOBDYADFGV-FLYNRXHISA-N
• XLogP: 6.82
• TPSA: 78.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.77
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-(2-methylpropyl)-5-[(Z)-prop-1-enyl]-3H-pyrrole?

The IUPAC name of (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-(2-methylpropyl)-5-[(Z)-prop-1-enyl]-3H-pyrrole (CID 142247866) is (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-(2-methylpropyl)-5-[(Z)-prop-1-enyl]-3H-pyrrole.

What is the SMILES notation for (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-(2-methylpropyl)-5-[(Z)-prop-1-enyl]-3H-pyrrole?

The canonical SMILES for (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-(2-methylpropyl)-5-[(Z)-prop-1-enyl]-3H-pyrrole is C/C=C\C1=CCC(CC(C)C)=N1.CC1CCC/C=C\[C@H](C)CNC(=O)CC(O)C(C)(C)C(=O)C(C)C1.

What is the InChIKey of (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-(2-methylpropyl)-5-[(Z)-prop-1-enyl]-3H-pyrrole?

The InChIKey is IOHSBOBDYADFGV-FLYNRXHISA-N. The full InChI is InChI=1S/C20H35NO3.C11H17N/c1-14-9-7-6-8-10-15(2)13-21-18(23)12-17(22)20(4,5)19(24)16(3)11-14;1-4-5-10-6-7-11(12-10)8-9(2)3/h8,10,14-17,22H,6-7,9,11-13H2,1-5H3,(H,21,23);4-6,9H,7-8H2,1-3H3/b10-8-;5-4-/t14?,15-,16?,17?;/m0./s1.

What are the key properties of (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-(2-methylpropyl)-5-[(Z)-prop-1-enyl]-3H-pyrrole?

(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-(2-methylpropyl)-5-[(Z)-prop-1-enyl]-3H-pyrrole has a molecular weight of 500.77 g/mol, XLogP of 6.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-(2-methylpropyl)-5-[(Z)-prop-1-enyl]-3H-pyrrole is sourced from PubChem (CID 142247866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).