[(1S,2R,3R,4R,7S,9R,10R,11R,14S)-10-acetyloxy-2-benzoyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-3-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] benzoate

C45H46O9 — CID 10628733

About [(1S,2R,3R,4R,7S,9R,10R,11R,14S)-10-acetyloxy-2-benzoyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-3-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] benzoate

[(1S,2R,3R,4R,7S,9R,10R,11R,14S)-10-acetyloxy-2-benzoyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-3-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] benzoate (PubChem CID 10628733) has the molecular formula C45H46O9 and a molecular weight of 730.85 g/mol. Its IUPAC name is [(1S,2R,3R,4R,7S,9R,10R,11R,14S)-10-acetyloxy-2-benzoyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-3-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] benzoate.

Molecular Properties

• Compound Name: [(1S,2R,3R,4R,7S,9R,10R,11R,14S)-10-acetyloxy-2-benzoyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-3-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] benzoate
• PubChem CID: 10628733
• Molecular Formula: C45H46O9
• Molecular Weight: 730.85 g/mol
• Exact Mass: 730.31
• IUPAC Name: [(1S,2R,3R,4R,7S,9R,10R,11R,14S)-10-acetyloxy-2-benzoyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-3-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] benzoate
• SMILES: C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@@]132)C4(C)C
• InChI: InChI=1S/C45H46O9/c1-27-34(47)26-33-37(51-29(3)46)45-28(2)35(52-36(48)23-22-30-16-10-7-11-17-30)24-25-43(45,6)38(53-40(49)31-18-12-8-13-19-31)39(44(27,45)42(33,4)5)54-41(50)32-20-14-9-15-21-32/h7-23,27,33,35,37-39H,2,24-26H2,1,3-6H3/b23-22+/t27-,33+,35+,37-,38+,39+,43+,44+,45-/m1/s1
• InChIKey: QKODHEGRNDHZPU-BGOQBLIZSA-N
• XLogP: 7.60
• TPSA: 122.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.85
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,7S,9R,10R,11R,14S)-10-acetyloxy-2-benzoyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-3-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] benzoate?

The IUPAC name of [(1S,2R,3R,4R,7S,9R,10R,11R,14S)-10-acetyloxy-2-benzoyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-3-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] benzoate (CID 10628733) is [(1S,2R,3R,4R,7S,9R,10R,11R,14S)-10-acetyloxy-2-benzoyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-3-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] benzoate.

What is the SMILES notation for [(1S,2R,3R,4R,7S,9R,10R,11R,14S)-10-acetyloxy-2-benzoyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-3-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] benzoate?

The canonical SMILES for [(1S,2R,3R,4R,7S,9R,10R,11R,14S)-10-acetyloxy-2-benzoyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-3-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] benzoate is C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@@]132)C4(C)C.

What is the InChIKey of [(1S,2R,3R,4R,7S,9R,10R,11R,14S)-10-acetyloxy-2-benzoyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-3-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] benzoate?

The InChIKey is QKODHEGRNDHZPU-BGOQBLIZSA-N. The full InChI is InChI=1S/C45H46O9/c1-27-34(47)26-33-37(51-29(3)46)45-28(2)35(52-36(48)23-22-30-16-10-7-11-17-30)24-25-43(45,6)38(53-40(49)31-18-12-8-13-19-31)39(44(27,45)42(33,4)5)54-41(50)32-20-14-9-15-21-32/h7-23,27,33,35,37-39H,2,24-26H2,1,3-6H3/b23-22+/t27-,33+,35+,37-,38+,39+,43+,44+,45-/m1/s1.

What are the key properties of [(1S,2R,3R,4R,7S,9R,10R,11R,14S)-10-acetyloxy-2-benzoyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-3-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] benzoate?

[(1S,2R,3R,4R,7S,9R,10R,11R,14S)-10-acetyloxy-2-benzoyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-3-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] benzoate has a molecular weight of 730.85 g/mol, XLogP of 7.60, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,4R,7S,9R,10R,11R,14S)-10-acetyloxy-2-benzoyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-3-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] benzoate is sourced from PubChem (CID 10628733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).