[(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9-benzoyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-[(E)-3-phenylprop-2-enoyl]oxy-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate

C45H46O9 — CID 10747517

IUPAC[(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9-benzoyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-[(E)-3-phenylprop-2-enoyl]oxy-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
SMILESC=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C45H46O9/c1-27-34(47)26-33-39(51-29(3)46)38-28(2)35(52-36(48)23-22-30-16-10-7-11-17-30)24-25-45(38,6)41(54-43(50)32-20-14-9-15-21-32)40(37(27)44(33,4)5)53-42(49)31-18-12-8-13-19-31/h7-23,33,35,38-41H,2,24-26H2,1,3-6H3/b23-22+/t33-,35-,38-,39+,40+,41-,45+/m0/s1
InChIKeyKURXDGPSTHUACW-OLZAGMJFSA-N
MW730.85 g/mol
LogP7.91
Rot. Bonds8

About [(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9-benzoyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-[(E)-3-phenylprop-2-enoyl]oxy-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate

[(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9-benzoyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-[(E)-3-phenylprop-2-enoyl]oxy-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate (PubChem CID 10747517) has the molecular formula C45H46O9 and a molecular weight of 730.85 g/mol. Its IUPAC name is [(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9-benzoyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-[(E)-3-phenylprop-2-enoyl]oxy-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate.

Molecular Properties

Compound Name[(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9-benzoyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-[(E)-3-phenylprop-2-enoyl]oxy-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
PubChem CID10747517
Molecular FormulaC45H46O9
Molecular Weight730.85 g/mol
Exact Mass730.31
IUPAC Name[(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9-benzoyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-[(E)-3-phenylprop-2-enoyl]oxy-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
SMILESC=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C45H46O9/c1-27-34(47)26-33-39(51-29(3)46)38-28(2)35(52-36(48)23-22-30-16-10-7-11-17-30)24-25-45(38,6)41(54-43(50)32-20-14-9-15-21-32)40(37(27)44(33,4)5)53-42(49)31-18-12-8-13-19-31/h7-23,33,35,38-41H,2,24-26H2,1,3-6H3/b23-22+/t33-,35-,38-,39+,40+,41-,45+/m0/s1
InChIKeyKURXDGPSTHUACW-OLZAGMJFSA-N
XLogP7.91
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.85
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze [(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9-benzoyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-[(E)-3-phenylprop-2-enoyl]oxy-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate with MolForge

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Related Compounds

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CID 11657121
CID 14414915
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Roy-Bz
CID 49777789
Taxuspine A
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Orbiculin A
CID 10627032
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CID 15785657
[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 44561220
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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9-benzoyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-[(E)-3-phenylprop-2-enoyl]oxy-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?
The IUPAC name of [(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9-benzoyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-[(E)-3-phenylprop-2-enoyl]oxy-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate (CID 10747517) is [(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9-benzoyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-[(E)-3-phenylprop-2-enoyl]oxy-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate.
What is the SMILES notation for [(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9-benzoyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-[(E)-3-phenylprop-2-enoyl]oxy-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?
The canonical SMILES for [(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9-benzoyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-[(E)-3-phenylprop-2-enoyl]oxy-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] 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)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C.
What is the InChIKey of [(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9-benzoyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-[(E)-3-phenylprop-2-enoyl]oxy-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?
The InChIKey is KURXDGPSTHUACW-OLZAGMJFSA-N. The full InChI is InChI=1S/C45H46O9/c1-27-34(47)26-33-39(51-29(3)46)38-28(2)35(52-36(48)23-22-30-16-10-7-11-17-30)24-25-45(38,6)41(54-43(50)32-20-14-9-15-21-32)40(37(27)44(33,4)5)53-42(49)31-18-12-8-13-19-31/h7-23,33,35,38-41H,2,24-26H2,1,3-6H3/b23-22+/t33-,35-,38-,39+,40+,41-,45+/m0/s1.
What are the key properties of [(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9-benzoyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-[(E)-3-phenylprop-2-enoyl]oxy-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?
[(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9-benzoyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-[(E)-3-phenylprop-2-enoyl]oxy-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate has a molecular weight of 730.85 g/mol, XLogP of 7.91, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9-benzoyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-[(E)-3-phenylprop-2-enoyl]oxy-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate is sourced from PubChem (CID 10747517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).