ethane;[(5S,18S)-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] (3E)-3-ethenyl-2-phenylhexa-3,5-dienoate

C43H49NO5 — CID 143789680

About ethane;[(5S,18S)-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] (3E)-3-ethenyl-2-phenylhexa-3,5-dienoate

ethane;[(5S,18S)-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] (3E)-3-ethenyl-2-phenylhexa-3,5-dienoate (PubChem CID 143789680) has the molecular formula C43H49NO5 and a molecular weight of 659.87 g/mol. Its IUPAC name is ethane;[(5S,18S)-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] (3E)-3-ethenyl-2-phenylhexa-3,5-dienoate.

Molecular Properties

• Compound Name: ethane;[(5S,18S)-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] (3E)-3-ethenyl-2-phenylhexa-3,5-dienoate
• PubChem CID: 143789680
• Molecular Formula: C43H49NO5
• Molecular Weight: 659.87 g/mol
• Exact Mass: 659.36
• IUPAC Name: ethane;[(5S,18S)-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] (3E)-3-ethenyl-2-phenylhexa-3,5-dienoate
• SMILES: C=C/C=C(\C=C)C(C(=O)O[C@H]1CC2Cc3c([nH]c4ccccc34)[C@]2(C)C2(C)CCC34OC(C(=O)C=C3C12)C(C)(C)O4)c1ccccc1.CC
• InChI: InChI=1S/C41H43NO5.C2H6/c1-7-14-24(8-2)33(25-15-10-9-11-16-25)37(44)45-32-22-26-21-28-27-17-12-13-18-30(27)42-35(28)40(26,6)39(5)19-20-41-29(34(32)39)23-31(43)36(46-41)38(3,4)47-41;1-2/h7-18,23,26,32-34,36,42H,1-2,19-22H2,3-6H3;1-2H3/b24-14+;/t26?,32-,33?,34?,36?,39?,40+,41?;/m0./s1
• InChIKey: WDYYQYGGDNYAOT-LDFVORQASA-N
• XLogP: 8.84
• TPSA: 77.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.87
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;[(5S,18S)-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] (3E)-3-ethenyl-2-phenylhexa-3,5-dienoate?

The IUPAC name of ethane;[(5S,18S)-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] (3E)-3-ethenyl-2-phenylhexa-3,5-dienoate (CID 143789680) is ethane;[(5S,18S)-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] (3E)-3-ethenyl-2-phenylhexa-3,5-dienoate.

What is the SMILES notation for ethane;[(5S,18S)-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] (3E)-3-ethenyl-2-phenylhexa-3,5-dienoate?

The canonical SMILES for ethane;[(5S,18S)-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] (3E)-3-ethenyl-2-phenylhexa-3,5-dienoate is C=C/C=C(\C=C)C(C(=O)O[C@H]1CC2Cc3c([nH]c4ccccc34)[C@]2(C)C2(C)CCC34OC(C(=O)C=C3C12)C(C)(C)O4)c1ccccc1.CC.

What is the InChIKey of ethane;[(5S,18S)-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] (3E)-3-ethenyl-2-phenylhexa-3,5-dienoate?

The InChIKey is WDYYQYGGDNYAOT-LDFVORQASA-N. The full InChI is InChI=1S/C41H43NO5.C2H6/c1-7-14-24(8-2)33(25-15-10-9-11-16-25)37(44)45-32-22-26-21-28-27-17-12-13-18-30(27)42-35(28)40(26,6)39(5)19-20-41-29(34(32)39)23-31(43)36(46-41)38(3,4)47-41;1-2/h7-18,23,26,32-34,36,42H,1-2,19-22H2,3-6H3;1-2H3/b24-14+;/t26?,32-,33?,34?,36?,39?,40+,41?;/m0./s1.

What are the key properties of ethane;[(5S,18S)-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] (3E)-3-ethenyl-2-phenylhexa-3,5-dienoate?

ethane;[(5S,18S)-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] (3E)-3-ethenyl-2-phenylhexa-3,5-dienoate has a molecular weight of 659.87 g/mol, XLogP of 8.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[(5S,18S)-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] (3E)-3-ethenyl-2-phenylhexa-3,5-dienoate is sourced from PubChem (CID 143789680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).