2-[[17-(2-benzoyl-3-oxo-3-phenylpropyl)-11,23-dibromo-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-1,3-diphenylpropane-1,3-dione

C72H70Br2O8 — CID 177491959

About 2-[[17-(2-benzoyl-3-oxo-3-phenylpropyl)-11,23-dibromo-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-1,3-diphenylpropane-1,3-dione

2-[[17-(2-benzoyl-3-oxo-3-phenylpropyl)-11,23-dibromo-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-1,3-diphenylpropane-1,3-dione (PubChem CID 177491959) has the molecular formula C72H70Br2O8 and a molecular weight of 1223.15 g/mol. Its IUPAC name is 2-[[17-(2-benzoyl-3-oxo-3-phenylpropyl)-11,23-dibromo-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-1,3-diphenylpropane-1,3-dione.

Molecular Properties

• Compound Name: 2-[[17-(2-benzoyl-3-oxo-3-phenylpropyl)-11,23-dibromo-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-1,3-diphenylpropane-1,3-dione
• PubChem CID: 177491959
• Molecular Formula: C72H70Br2O8
• Molecular Weight: 1223.15 g/mol
• Exact Mass: 1220.34
• IUPAC Name: 2-[[17-(2-benzoyl-3-oxo-3-phenylpropyl)-11,23-dibromo-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-1,3-diphenylpropane-1,3-dione
• SMILES: CCCOc1c2cc(Br)cc1Cc1cc(CC(C(=O)c3ccccc3)C(=O)c3ccccc3)cc(c1OCCC)Cc1cc(Br)cc(c1OCCC)Cc1cc(CC(C(=O)c3ccccc3)C(=O)c3ccccc3)cc(c1OCCC)C2
• InChI: InChI=1S/C72H70Br2O8/c1-5-29-79-69-53-33-47(37-63(65(75)49-21-13-9-14-22-49)66(76)50-23-15-10-16-24-50)34-54(69)40-58-44-62(74)46-60(72(58)82-32-8-4)42-56-36-48(38-64(67(77)51-25-17-11-18-26-51)68(78)52-27-19-12-20-28-52)35-55(70(56)80-30-6-2)41-59-45-61(73)43-57(39-53)71(59)81-31-7-3/h9-28,33-36,43-46,63-64H,5-8,29-32,37-42H2,1-4H3
• InChIKey: UDLIFLUVLVTJPX-UHFFFAOYSA-N
• XLogP: 16.89
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1223.15
LogP ≤ 5	16.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[17-(2-benzoyl-3-oxo-3-phenylpropyl)-11,23-dibromo-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-1,3-diphenylpropane-1,3-dione?

The IUPAC name of 2-[[17-(2-benzoyl-3-oxo-3-phenylpropyl)-11,23-dibromo-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-1,3-diphenylpropane-1,3-dione (CID 177491959) is 2-[[17-(2-benzoyl-3-oxo-3-phenylpropyl)-11,23-dibromo-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-1,3-diphenylpropane-1,3-dione.

What is the SMILES notation for 2-[[17-(2-benzoyl-3-oxo-3-phenylpropyl)-11,23-dibromo-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-1,3-diphenylpropane-1,3-dione?

The canonical SMILES for 2-[[17-(2-benzoyl-3-oxo-3-phenylpropyl)-11,23-dibromo-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-1,3-diphenylpropane-1,3-dione is CCCOc1c2cc(Br)cc1Cc1cc(CC(C(=O)c3ccccc3)C(=O)c3ccccc3)cc(c1OCCC)Cc1cc(Br)cc(c1OCCC)Cc1cc(CC(C(=O)c3ccccc3)C(=O)c3ccccc3)cc(c1OCCC)C2.

What is the InChIKey of 2-[[17-(2-benzoyl-3-oxo-3-phenylpropyl)-11,23-dibromo-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-1,3-diphenylpropane-1,3-dione?

The InChIKey is UDLIFLUVLVTJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H70Br2O8/c1-5-29-79-69-53-33-47(37-63(65(75)49-21-13-9-14-22-49)66(76)50-23-15-10-16-24-50)34-54(69)40-58-44-62(74)46-60(72(58)82-32-8-4)42-56-36-48(38-64(67(77)51-25-17-11-18-26-51)68(78)52-27-19-12-20-28-52)35-55(70(56)80-30-6-2)41-59-45-61(73)43-57(39-53)71(59)81-31-7-3/h9-28,33-36,43-46,63-64H,5-8,29-32,37-42H2,1-4H3.

What are the key properties of 2-[[17-(2-benzoyl-3-oxo-3-phenylpropyl)-11,23-dibromo-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-1,3-diphenylpropane-1,3-dione?

2-[[17-(2-benzoyl-3-oxo-3-phenylpropyl)-11,23-dibromo-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-1,3-diphenylpropane-1,3-dione has a molecular weight of 1223.15 g/mol, XLogP of 16.89, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[17-(2-benzoyl-3-oxo-3-phenylpropyl)-11,23-dibromo-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 177491959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).